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  1. starting phase `set-SOURCE-DATE-EPOCH'
  2. phase `set-SOURCE-DATE-EPOCH' succeeded after 0.0 seconds
  3. starting phase `set-paths'
  4. environment variable `PATH' set to `/gnu/store/a97p7wsm6y2g3qixx6hl9lzl2g0m3xpb-cmake-3.13.1/bin:/gnu/store/xyiyf12w4i7zf5g5b4ah0bi1mmd6i8xa-pkg-config-0.29.2/bin:/gnu/store/bl3pxxj6frg0dww8pj5dvh2d1akwvj47-tar-1.30/bin:/gnu/store/h0c398zan9ibhk4w0c944vp5pwgzkfpd-gzip-1.9/bin:/gnu/store/j74aabxwayjl9yfyrm6ni482gykxq48b-bzip2-1.0.6/bin:/gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/bin:/gnu/store/ypiyk8ngn79cz655jrl0hng37xv54yjr-file-5.33/bin:/gnu/store/4bzzz0lzjc9b7bfsnqbq2j22d4fvf433-diffutils-3.6/bin:/gnu/store/a4rxl40jr7gmq8bp3dryq4yq67cwkwiw-patch-2.7.6/bin:/gnu/store/fd621k6fmdnr1yiw0lbvw5spqaa169j3-findutils-4.6.0/bin:/gnu/store/l67sib1ld0fgyf0f4vrzyxnmn4yvimvb-gawk-4.2.1/bin:/gnu/store/lmfddplnplxd03bcqv3w9pynbnr1fp8k-sed-4.5/bin:/gnu/store/02k245xy33cvcnr8vm3lagm9zmb1s2wa-grep-3.1/bin:/gnu/store/5s2nib1lrd2101bbrivcl17kjx1mspw6-coreutils-8.30/bin:/gnu/store/7j3941iannrngdvgbclyxid12vds5w9i-make-4.2.1/bin:/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin:/gnu/store/9ysmg2739n1ms84lx6hifncgc5l2hiy9-ld-wrapper-0/bin:/gnu/store/02iklp4swqs0ipxhg5x9b2shmj6b30h1-binutils-2.31.1/bin:/gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/bin:/gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/bin:/gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/sbin:/gnu/store/r68bi4640vm0s7zsgyk7shsag8ibl3nc-python-wrapper-3.7.0/bin:/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/bin:/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/bin:/gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/bin:/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/bin'
  5. environment variable `CMAKE_PREFIX_PATH' set to `/gnu/store/a97p7wsm6y2g3qixx6hl9lzl2g0m3xpb-cmake-3.13.1/:/gnu/store/xyiyf12w4i7zf5g5b4ah0bi1mmd6i8xa-pkg-config-0.29.2/:/gnu/store/bl3pxxj6frg0dww8pj5dvh2d1akwvj47-tar-1.30/:/gnu/store/h0c398zan9ibhk4w0c944vp5pwgzkfpd-gzip-1.9/:/gnu/store/j74aabxwayjl9yfyrm6ni482gykxq48b-bzip2-1.0.6/:/gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/:/gnu/store/ypiyk8ngn79cz655jrl0hng37xv54yjr-file-5.33/:/gnu/store/4bzzz0lzjc9b7bfsnqbq2j22d4fvf433-diffutils-3.6/:/gnu/store/a4rxl40jr7gmq8bp3dryq4yq67cwkwiw-patch-2.7.6/:/gnu/store/fd621k6fmdnr1yiw0lbvw5spqaa169j3-findutils-4.6.0/:/gnu/store/l67sib1ld0fgyf0f4vrzyxnmn4yvimvb-gawk-4.2.1/:/gnu/store/lmfddplnplxd03bcqv3w9pynbnr1fp8k-sed-4.5/:/gnu/store/02k245xy33cvcnr8vm3lagm9zmb1s2wa-grep-3.1/:/gnu/store/5s2nib1lrd2101bbrivcl17kjx1mspw6-coreutils-8.30/:/gnu/store/7j3941iannrngdvgbclyxid12vds5w9i-make-4.2.1/:/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/:/gnu/store/9ysmg2739n1ms84lx6hifncgc5l2hiy9-ld-wrapper-0/:/gnu/store/02iklp4swqs0ipxhg5x9b2shmj6b30h1-binutils-2.31.1/:/gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/:/gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/:/gnu/store/a3p8zc23w5asxck5h4mswz4s8yl9s6pa-glibc-2.28-static/:/gnu/store/mn3ymm3f2r4xjqf8m9fgmadh6b8p6fvr-glibc-utf8-locales-2.28/:/gnu/store/r68bi4640vm0s7zsgyk7shsag8ibl3nc-python-wrapper-3.7.0/:/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/:/gnu/store/kd4byfi7fyck8i0qy298ghrr0ig8cxay-eigen-3.3.5/:/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/:/gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/:/gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/:/gnu/store/xha1mk4qji8fmg62nygfzdx0l94ikdhm-linux-libre-headers-4.14.67/:/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/'
  6. environment variable `PKG_CONFIG_PATH' set to `/gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/lib/pkgconfig:/gnu/store/kd4byfi7fyck8i0qy298ghrr0ig8cxay-eigen-3.3.5/share/pkgconfig:/gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/lib/pkgconfig:/gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/lib/pkgconfig:/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/lib/pkgconfig'
  7. environment variable `BASH_LOADABLES_PATH' unset
  8. environment variable `C_INCLUDE_PATH' set to `/gnu/store/j74aabxwayjl9yfyrm6ni482gykxq48b-bzip2-1.0.6/include:/gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/include:/gnu/store/ypiyk8ngn79cz655jrl0hng37xv54yjr-file-5.33/include:/gnu/store/l67sib1ld0fgyf0f4vrzyxnmn4yvimvb-gawk-4.2.1/include:/gnu/store/7j3941iannrngdvgbclyxid12vds5w9i-make-4.2.1/include:/gnu/store/02iklp4swqs0ipxhg5x9b2shmj6b30h1-binutils-2.31.1/include:/gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/include:/gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/include:/gnu/store/kd4byfi7fyck8i0qy298ghrr0ig8cxay-eigen-3.3.5/include:/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/include:/gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/include:/gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/include:/gnu/store/xha1mk4qji8fmg62nygfzdx0l94ikdhm-linux-libre-headers-4.14.67/include:/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/include'
  9. environment variable `CPLUS_INCLUDE_PATH' set to `/gnu/store/j74aabxwayjl9yfyrm6ni482gykxq48b-bzip2-1.0.6/include:/gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/include:/gnu/store/ypiyk8ngn79cz655jrl0hng37xv54yjr-file-5.33/include:/gnu/store/l67sib1ld0fgyf0f4vrzyxnmn4yvimvb-gawk-4.2.1/include:/gnu/store/7j3941iannrngdvgbclyxid12vds5w9i-make-4.2.1/include:/gnu/store/02iklp4swqs0ipxhg5x9b2shmj6b30h1-binutils-2.31.1/include:/gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/include:/gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/include:/gnu/store/kd4byfi7fyck8i0qy298ghrr0ig8cxay-eigen-3.3.5/include:/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/include:/gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/include:/gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/include:/gnu/store/xha1mk4qji8fmg62nygfzdx0l94ikdhm-linux-libre-headers-4.14.67/include:/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/include'
  10. environment variable `LIBRARY_PATH' set to `/gnu/store/j74aabxwayjl9yfyrm6ni482gykxq48b-bzip2-1.0.6/lib:/gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/lib:/gnu/store/ypiyk8ngn79cz655jrl0hng37xv54yjr-file-5.33/lib:/gnu/store/l67sib1ld0fgyf0f4vrzyxnmn4yvimvb-gawk-4.2.1/lib:/gnu/store/02iklp4swqs0ipxhg5x9b2shmj6b30h1-binutils-2.31.1/lib:/gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/lib:/gnu/store/a3p8zc23w5asxck5h4mswz4s8yl9s6pa-glibc-2.28-static/lib:/gnu/store/mn3ymm3f2r4xjqf8m9fgmadh6b8p6fvr-glibc-utf8-locales-2.28/lib:/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/lib:/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/lib:/gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/lib:/gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/lib:/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/lib'
  11. environment variable `GUIX_LOCPATH' set to `/gnu/store/mn3ymm3f2r4xjqf8m9fgmadh6b8p6fvr-glibc-utf8-locales-2.28/lib/locale'
  12. environment variable `PYTHONPATH' set to `/gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/lib/python3.7/site-packages'
  13. environment variable `PERL5LIB' set to `/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/lib/perl5/site_perl'
  14. find-files: /gnu/store/mih6q0d8j4a3kmlzhm138g08wz0m8aqw-openbabel-2.4.1.tar.xz/xml: Not a directory
  15. find-files: /gnu/store/a97p7wsm6y2g3qixx6hl9lzl2g0m3xpb-cmake-3.13.1/xml: No such file or directory
  16. find-files: /gnu/store/xyiyf12w4i7zf5g5b4ah0bi1mmd6i8xa-pkg-config-0.29.2/xml: No such file or directory
  17. find-files: /gnu/store/bl3pxxj6frg0dww8pj5dvh2d1akwvj47-tar-1.30/xml: No such file or directory
  18. find-files: /gnu/store/h0c398zan9ibhk4w0c944vp5pwgzkfpd-gzip-1.9/xml: No such file or directory
  19. find-files: /gnu/store/j74aabxwayjl9yfyrm6ni482gykxq48b-bzip2-1.0.6/xml: No such file or directory
  20. find-files: /gnu/store/9425b5dwpfc04bb4p58hsjypxghliyr3-xz-5.2.4/xml: No such file or directory
  21. find-files: /gnu/store/ypiyk8ngn79cz655jrl0hng37xv54yjr-file-5.33/xml: No such file or directory
  22. find-files: /gnu/store/4bzzz0lzjc9b7bfsnqbq2j22d4fvf433-diffutils-3.6/xml: No such file or directory
  23. find-files: /gnu/store/a4rxl40jr7gmq8bp3dryq4yq67cwkwiw-patch-2.7.6/xml: No such file or directory
  24. find-files: /gnu/store/fd621k6fmdnr1yiw0lbvw5spqaa169j3-findutils-4.6.0/xml: No such file or directory
  25. find-files: /gnu/store/l67sib1ld0fgyf0f4vrzyxnmn4yvimvb-gawk-4.2.1/xml: No such file or directory
  26. find-files: /gnu/store/lmfddplnplxd03bcqv3w9pynbnr1fp8k-sed-4.5/xml: No such file or directory
  27. find-files: /gnu/store/02k245xy33cvcnr8vm3lagm9zmb1s2wa-grep-3.1/xml: No such file or directory
  28. find-files: /gnu/store/5s2nib1lrd2101bbrivcl17kjx1mspw6-coreutils-8.30/xml: No such file or directory
  29. find-files: /gnu/store/7j3941iannrngdvgbclyxid12vds5w9i-make-4.2.1/xml: No such file or directory
  30. find-files: /gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/xml: No such file or directory
  31. find-files: /gnu/store/9ysmg2739n1ms84lx6hifncgc5l2hiy9-ld-wrapper-0/xml: No such file or directory
  32. find-files: /gnu/store/02iklp4swqs0ipxhg5x9b2shmj6b30h1-binutils-2.31.1/xml: No such file or directory
  33. find-files: /gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/xml: No such file or directory
  34. find-files: /gnu/store/h90vnqw0nwd0hhm1l5dgxsdrigddfmq4-glibc-2.28/xml: No such file or directory
  35. find-files: /gnu/store/a3p8zc23w5asxck5h4mswz4s8yl9s6pa-glibc-2.28-static/xml: No such file or directory
  36. find-files: /gnu/store/mn3ymm3f2r4xjqf8m9fgmadh6b8p6fvr-glibc-utf8-locales-2.28/xml: No such file or directory
  37. find-files: /gnu/store/r68bi4640vm0s7zsgyk7shsag8ibl3nc-python-wrapper-3.7.0/xml: No such file or directory
  38. find-files: /gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/xml: No such file or directory
  39. find-files: /gnu/store/kd4byfi7fyck8i0qy298ghrr0ig8cxay-eigen-3.3.5/xml: No such file or directory
  40. find-files: /gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/xml: No such file or directory
  41. find-files: /gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/xml: No such file or directory
  42. find-files: /gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/xml: No such file or directory
  43. find-files: /gnu/store/xha1mk4qji8fmg62nygfzdx0l94ikdhm-linux-libre-headers-4.14.67/xml: No such file or directory
  44. find-files: /gnu/store/b7fqhszxl02g6pfm3vw6b3cjz472qrly-python-3.7.0/xml: No such file or directory
  45. environment variable `XML_CATALOG_FILES' unset
  46. phase `set-paths' succeeded after 0.0 seconds
  47. starting phase `install-locale'
  48. using 'en_US.utf8' locale for category "LC_ALL"
  49. phase `install-locale' succeeded after 0.0 seconds
  50. starting phase `unpack'
  51. openbabel-2.4.1/
  52. openbabel-2.4.1/.DS_Store
  53. openbabel-2.4.1/.gitignore
  54. openbabel-2.4.1/.travis.yml
  55. openbabel-2.4.1/AUTHORS
  56. openbabel-2.4.1/CMakeLists.txt
  57. openbabel-2.4.1/COPYING
  58. openbabel-2.4.1/CTestConfig.cmake
  59. openbabel-2.4.1/INSTALL
  60. openbabel-2.4.1/NEWS.md
  61. openbabel-2.4.1/OpenBabel2Config.cmake.in
  62. openbabel-2.4.1/OpenBabel2ConfigVersion.cmake.in
  63. openbabel-2.4.1/README.md
  64. openbabel-2.4.1/THANKS
  65. openbabel-2.4.1/authors.txt
  66. openbabel-2.4.1/cmake/
  67. openbabel-2.4.1/cmake/cmake_uninstall.cmake.in
  68. openbabel-2.4.1/cmake/modules/
  69. openbabel-2.4.1/cmake/modules/FindCairo.cmake
  70. openbabel-2.4.1/cmake/modules/FindEigen2.cmake
  71. openbabel-2.4.1/cmake/modules/FindEigen3.cmake
  72. openbabel-2.4.1/cmake/modules/FindInchi.cmake
  73. openbabel-2.4.1/cmake/modules/MacroEnsureVersion.cmake
  74. openbabel-2.4.1/cmake/modules/UsePythonTest.cmake
  75. openbabel-2.4.1/data/
  76. openbabel-2.4.1/data/CMakeLists.txt
  77. openbabel-2.4.1/data/MACCS.txt
  78. openbabel-2.4.1/data/SMARTS_InteLigand.txt
  79. openbabel-2.4.1/data/UFF.prm
  80. openbabel-2.4.1/data/aromatic.h
  81. openbabel-2.4.1/data/aromatic.txt
  82. openbabel-2.4.1/data/atomization-energies.txt
  83. openbabel-2.4.1/data/atomtyp.h
  84. openbabel-2.4.1/data/atomtyp.txt
  85. openbabel-2.4.1/data/babel_povray3.inc
  86. openbabel-2.4.1/data/bin2hex.pl
  87. openbabel-2.4.1/data/bondtyp.h
  88. openbabel-2.4.1/data/bondtyp.txt
  89. openbabel-2.4.1/data/chemdrawcdx.h
  90. openbabel-2.4.1/data/eem.txt
  91. openbabel-2.4.1/data/eem2015ba.txt
  92. openbabel-2.4.1/data/eem2015bm.txt
  93. openbabel-2.4.1/data/eem2015bn.txt
  94. openbabel-2.4.1/data/eem2015ha.txt
  95. openbabel-2.4.1/data/eem2015hm.txt
  96. openbabel-2.4.1/data/eem2015hn.txt
  97. openbabel-2.4.1/data/element.h
  98. openbabel-2.4.1/data/element.txt
  99. openbabel-2.4.1/data/eqeqIonizations.txt
  100. openbabel-2.4.1/data/fragments.txt
  101. openbabel-2.4.1/data/gaff.dat
  102. openbabel-2.4.1/data/gaff.prm
  103. openbabel-2.4.1/data/genheaders.sh
  104. openbabel-2.4.1/data/ghemical.prm
  105. openbabel-2.4.1/data/isotope-small.txt
  106. openbabel-2.4.1/data/isotope.h
  107. openbabel-2.4.1/data/isotope.txt
  108. openbabel-2.4.1/data/logp.txt
  109. openbabel-2.4.1/data/mm2.prm
  110. openbabel-2.4.1/data/mmff94.ff
  111. openbabel-2.4.1/data/mmff94s.ff
  112. openbabel-2.4.1/data/mmffang.par
  113. openbabel-2.4.1/data/mmffbndk.par
  114. openbabel-2.4.1/data/mmffbond.par
  115. openbabel-2.4.1/data/mmffchg.par
  116. openbabel-2.4.1/data/mmffdef.par
  117. openbabel-2.4.1/data/mmffdfsb.par
  118. openbabel-2.4.1/data/mmffoop.par
  119. openbabel-2.4.1/data/mmffpbci.par
  120. openbabel-2.4.1/data/mmffprop.par
  121. openbabel-2.4.1/data/mmffs_oop.par
  122. openbabel-2.4.1/data/mmffs_tor.par
  123. openbabel-2.4.1/data/mmffstbn.par
  124. openbabel-2.4.1/data/mmfftor.par
  125. openbabel-2.4.1/data/mmffvdw.par
  126. openbabel-2.4.1/data/mpC.txt
  127. openbabel-2.4.1/data/mr.txt
  128. openbabel-2.4.1/data/patterns.txt
  129. openbabel-2.4.1/data/patty.rules
  130. openbabel-2.4.1/data/phmodel.txt
  131. openbabel-2.4.1/data/phmodeldata.h
  132. openbabel-2.4.1/data/plugindefines.txt
  133. openbabel-2.4.1/data/psa.txt
  134. openbabel-2.4.1/data/qeq.txt
  135. openbabel-2.4.1/data/resdata.h
  136. openbabel-2.4.1/data/resdata.txt
  137. openbabel-2.4.1/data/ringtyp.txt
  138. openbabel-2.4.1/data/space-groups.txt
  139. openbabel-2.4.1/data/space-groups.xsl
  140. openbabel-2.4.1/data/splash.png
  141. openbabel-2.4.1/data/superatom.txt
  142. openbabel-2.4.1/data/svgformat.script
  143. openbabel-2.4.1/data/templates.sdf
  144. openbabel-2.4.1/data/torlib.h
  145. openbabel-2.4.1/data/torlib.txt
  146. openbabel-2.4.1/data/types.h
  147. openbabel-2.4.1/data/types.txt
  148. openbabel-2.4.1/doc/
  149. openbabel-2.4.1/doc/API/
  150. openbabel-2.4.1/doc/API/html/
  151. openbabel-2.4.1/doc/API/html/RDKitConv_8h.shtml
  152. openbabel-2.4.1/doc/API/html/RDKitConv_8h_source.shtml
  153. openbabel-2.4.1/doc/API/html/SPshapes.png
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  1459. openbabel-2.4.1/doc/API/html/tetraplanar.png
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  1461. openbabel-2.4.1/doc/API/html/tetraplanar_8h_source.shtml
  1462. openbabel-2.4.1/doc/API/html/text_8h.shtml
  1463. openbabel-2.4.1/doc/API/html/text_8h_source.shtml
  1464. openbabel-2.4.1/doc/API/html/todo.shtml
  1465. openbabel-2.4.1/doc/API/html/tokenst_8cpp.shtml
  1466. openbabel-2.4.1/doc/API/html/tokenst_8h.shtml
  1467. openbabel-2.4.1/doc/API/html/tokenst_8h_source.shtml
  1468. openbabel-2.4.1/doc/API/html/transform3d_8cpp.shtml
  1469. openbabel-2.4.1/doc/API/html/transform3d_8h.shtml
  1470. openbabel-2.4.1/doc/API/html/transform3d_8h_source.shtml
  1471. openbabel-2.4.1/doc/API/html/transform_8cpp.shtml
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  1473. openbabel-2.4.1/doc/API/html/typer_8h.shtml
  1474. openbabel-2.4.1/doc/API/html/typer_8h_source.shtml
  1475. openbabel-2.4.1/doc/API/html/unionOpenBabel_1_1__AtomExpr-members.shtml
  1476. openbabel-2.4.1/doc/API/html/unionOpenBabel_1_1__AtomExpr.shtml
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  1478. openbabel-2.4.1/doc/API/html/unionOpenBabel_1_1__BondExpr.shtml
  1479. openbabel-2.4.1/doc/API/html/vector3_8cpp.shtml
  1480. openbabel-2.4.1/doc/API/html/vector3_8h.shtml
  1481. openbabel-2.4.1/doc/API/html/vector3_8h_source.shtml
  1482. openbabel-2.4.1/doc/API/html/xml_8h.shtml
  1483. openbabel-2.4.1/doc/API/html/xml_8h_source.shtml
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  1487. openbabel-2.4.1/doc/OBTwoMigration.html
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  1493. openbabel-2.4.1/doc/babel.1
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  1499. openbabel-2.4.1/doc/examples/
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  1501. openbabel-2.4.1/doc/examples/obconformersearch_default.cpp
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  1503. openbabel-2.4.1/doc/examples/obconversion_readstring.py
  1504. openbabel-2.4.1/doc/examples/obfingerprint_getfingerprint.cpp
  1505. openbabel-2.4.1/doc/examples/obforcefield_energy.cpp
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  1508. openbabel-2.4.1/doc/examples/static_executable/myexe.cpp
  1509. openbabel-2.4.1/doc/images/
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  1511. openbabel-2.4.1/doc/images/cistrans.png
  1512. openbabel-2.4.1/doc/images/energyconformerscore.png
  1513. openbabel-2.4.1/doc/images/getcisref.png
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  1515. openbabel-2.4.1/doc/images/rmsdconformerscore.png
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  1517. openbabel-2.4.1/doc/images/squareplanar.png
  1518. openbabel-2.4.1/doc/images/tetrahedral.png
  1519. openbabel-2.4.1/doc/images/tetranonplanar.png
  1520. openbabel-2.4.1/doc/images/tetraplanar.png
  1521. openbabel-2.4.1/doc/modules.h
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  1525. openbabel-2.4.1/doc/obconformer.1
  1526. openbabel-2.4.1/doc/obconformer.html
  1527. openbabel-2.4.1/doc/obenergy.1
  1528. openbabel-2.4.1/doc/obenergy.html
  1529. openbabel-2.4.1/doc/obfit.1
  1530. openbabel-2.4.1/doc/obfit.html
  1531. openbabel-2.4.1/doc/obgen.1
  1532. openbabel-2.4.1/doc/obgen.html
  1533. openbabel-2.4.1/doc/obgrep.1
  1534. openbabel-2.4.1/doc/obgrep.html
  1535. openbabel-2.4.1/doc/obgui.1
  1536. openbabel-2.4.1/doc/obgui.html
  1537. openbabel-2.4.1/doc/obminimize.1
  1538. openbabel-2.4.1/doc/obminimize.html
  1539. openbabel-2.4.1/doc/obprobe.1
  1540. openbabel-2.4.1/doc/obprobe.html
  1541. openbabel-2.4.1/doc/obprop.1
  1542. openbabel-2.4.1/doc/obprop.html
  1543. openbabel-2.4.1/doc/obrotamer.1
  1544. openbabel-2.4.1/doc/obrotamer.html
  1545. openbabel-2.4.1/doc/obrotate.1
  1546. openbabel-2.4.1/doc/obrotate.html
  1547. openbabel-2.4.1/doc/obspectrophore.1
  1548. openbabel-2.4.1/doc/obspectrophore.html
  1549. openbabel-2.4.1/doc/openbabel.tags
  1550. openbabel-2.4.1/doc/roundtrip.1
  1551. openbabel-2.4.1/doc/splash.png
  1552. openbabel-2.4.1/include/
  1553. openbabel-2.4.1/include/CMakeLists.txt
  1554. openbabel-2.4.1/include/OB-BGL/
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  1556. openbabel-2.4.1/include/OB-BGL/mol_graph.h
  1557. openbabel-2.4.1/include/OB-BGL/verbose_visitors.h
  1558. openbabel-2.4.1/include/RDKitConv.h
  1559. openbabel-2.4.1/include/chemdrawcdx.h
  1560. openbabel-2.4.1/include/iconv.h
  1561. openbabel-2.4.1/include/inchi/
  1562. openbabel-2.4.1/include/inchi/aux2atom.h
  1563. openbabel-2.4.1/include/inchi/extr_ct.h
  1564. openbabel-2.4.1/include/inchi/ichi.h
  1565. openbabel-2.4.1/include/inchi/ichi_bns.h
  1566. openbabel-2.4.1/include/inchi/ichi_io.h
  1567. openbabel-2.4.1/include/inchi/ichicano.h
  1568. openbabel-2.4.1/include/inchi/ichicant.h
  1569. openbabel-2.4.1/include/inchi/ichicomn.h
  1570. openbabel-2.4.1/include/inchi/ichicomp.h
  1571. openbabel-2.4.1/include/inchi/ichidrp.h
  1572. openbabel-2.4.1/include/inchi/ichierr.h
  1573. openbabel-2.4.1/include/inchi/ichimain.h
  1574. openbabel-2.4.1/include/inchi/ichimake.h
  1575. openbabel-2.4.1/include/inchi/ichinorm.h
  1576. openbabel-2.4.1/include/inchi/ichiparm.h
  1577. openbabel-2.4.1/include/inchi/ichiring.h
  1578. openbabel-2.4.1/include/inchi/ichirvrs.h
  1579. openbabel-2.4.1/include/inchi/ichisize.h
  1580. openbabel-2.4.1/include/inchi/ichister.h
  1581. openbabel-2.4.1/include/inchi/ichitaut.h
  1582. openbabel-2.4.1/include/inchi/ichitime.h
  1583. openbabel-2.4.1/include/inchi/ikey_base26.h
  1584. openbabel-2.4.1/include/inchi/inchi_api.h
  1585. openbabel-2.4.1/include/inchi/inchi_dll_a.h
  1586. openbabel-2.4.1/include/inchi/inchi_dll_main.h
  1587. openbabel-2.4.1/include/inchi/inchicmp.h
  1588. openbabel-2.4.1/include/inchi/incomdef.h
  1589. openbabel-2.4.1/include/inchi/inpdef.h
  1590. openbabel-2.4.1/include/inchi/lreadmol.h
  1591. openbabel-2.4.1/include/inchi/mode.h
  1592. openbabel-2.4.1/include/inchi/sha2.h
  1593. openbabel-2.4.1/include/inchi/strutil.h
  1594. openbabel-2.4.1/include/inchi/util.h
  1595. openbabel-2.4.1/include/inchi_api.h
  1596. openbabel-2.4.1/include/libxml/
  1597. openbabel-2.4.1/include/libxml/DOCBparser.h
  1598. openbabel-2.4.1/include/libxml/HTMLparser.h
  1599. openbabel-2.4.1/include/libxml/HTMLtree.h
  1600. openbabel-2.4.1/include/libxml/SAX.h
  1601. openbabel-2.4.1/include/libxml/SAX2.h
  1602. openbabel-2.4.1/include/libxml/c14n.h
  1603. openbabel-2.4.1/include/libxml/catalog.h
  1604. openbabel-2.4.1/include/libxml/chvalid.h
  1605. openbabel-2.4.1/include/libxml/debugXML.h
  1606. openbabel-2.4.1/include/libxml/dict.h
  1607. openbabel-2.4.1/include/libxml/encoding.h
  1608. openbabel-2.4.1/include/libxml/entities.h
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  1610. openbabel-2.4.1/include/libxml/hash.h
  1611. openbabel-2.4.1/include/libxml/list.h
  1612. openbabel-2.4.1/include/libxml/nanoftp.h
  1613. openbabel-2.4.1/include/libxml/nanohttp.h
  1614. openbabel-2.4.1/include/libxml/parser.h
  1615. openbabel-2.4.1/include/libxml/parserInternals.h
  1616. openbabel-2.4.1/include/libxml/pattern.h
  1617. openbabel-2.4.1/include/libxml/relaxng.h
  1618. openbabel-2.4.1/include/libxml/schemasInternals.h
  1619. openbabel-2.4.1/include/libxml/threads.h
  1620. openbabel-2.4.1/include/libxml/tree.h
  1621. openbabel-2.4.1/include/libxml/uri.h
  1622. openbabel-2.4.1/include/libxml/valid.h
  1623. openbabel-2.4.1/include/libxml/xinclude.h
  1624. openbabel-2.4.1/include/libxml/xlink.h
  1625. openbabel-2.4.1/include/libxml/xmlIO.h
  1626. openbabel-2.4.1/include/libxml/xmlautomata.h
  1627. openbabel-2.4.1/include/libxml/xmlerror.h
  1628. openbabel-2.4.1/include/libxml/xmlexports.h
  1629. openbabel-2.4.1/include/libxml/xmlmemory.h
  1630. openbabel-2.4.1/include/libxml/xmlmodule.h
  1631. openbabel-2.4.1/include/libxml/xmlreader.h
  1632. openbabel-2.4.1/include/libxml/xmlregexp.h
  1633. openbabel-2.4.1/include/libxml/xmlsave.h
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  1639. openbabel-2.4.1/include/libxml/xmlwin32version.h
  1640. openbabel-2.4.1/include/libxml/xmlwriter.h
  1641. openbabel-2.4.1/include/libxml/xpath.h
  1642. openbabel-2.4.1/include/libxml/xpathInternals.h
  1643. openbabel-2.4.1/include/libxml/xpointer.h
  1644. openbabel-2.4.1/include/openbabel/
  1645. openbabel-2.4.1/include/openbabel/alias.h
  1646. openbabel-2.4.1/include/openbabel/atom.h
  1647. openbabel-2.4.1/include/openbabel/atomclass.h
  1648. openbabel-2.4.1/include/openbabel/base.h
  1649. openbabel-2.4.1/include/openbabel/bitvec.h
  1650. openbabel-2.4.1/include/openbabel/bond.h
  1651. openbabel-2.4.1/include/openbabel/bondtyper.h
  1652. openbabel-2.4.1/include/openbabel/builder.h
  1653. openbabel-2.4.1/include/openbabel/canon.h
  1654. openbabel-2.4.1/include/openbabel/chains.h
  1655. openbabel-2.4.1/include/openbabel/chargemodel.h
  1656. openbabel-2.4.1/include/openbabel/chiral.h
  1657. openbabel-2.4.1/include/openbabel/conformersearch.h
  1658. openbabel-2.4.1/include/openbabel/data.h
  1659. openbabel-2.4.1/include/openbabel/data_utilities.h
  1660. openbabel-2.4.1/include/openbabel/depict/
  1661. openbabel-2.4.1/include/openbabel/depict/asciipainter.h
  1662. openbabel-2.4.1/include/openbabel/depict/cairopainter.h
  1663. openbabel-2.4.1/include/openbabel/depict/commandpainter.h
  1664. openbabel-2.4.1/include/openbabel/depict/depict.h
  1665. openbabel-2.4.1/include/openbabel/depict/painter.h
  1666. openbabel-2.4.1/include/openbabel/depict/svgpainter.h
  1667. openbabel-2.4.1/include/openbabel/descriptor.h
  1668. openbabel-2.4.1/include/openbabel/distgeom.h
  1669. openbabel-2.4.1/include/openbabel/dlhandler.h
  1670. openbabel-2.4.1/include/openbabel/fingerprint.h
  1671. openbabel-2.4.1/include/openbabel/forcefield.h
  1672. openbabel-2.4.1/include/openbabel/format.h
  1673. openbabel-2.4.1/include/openbabel/generic.h
  1674. openbabel-2.4.1/include/openbabel/graphsym.h
  1675. openbabel-2.4.1/include/openbabel/grid.h
  1676. openbabel-2.4.1/include/openbabel/griddata.h
  1677. openbabel-2.4.1/include/openbabel/groupcontrib.h
  1678. openbabel-2.4.1/include/openbabel/inchiformat.h
  1679. openbabel-2.4.1/include/openbabel/internalcoord.h
  1680. openbabel-2.4.1/include/openbabel/isomorphism.h
  1681. openbabel-2.4.1/include/openbabel/json/
  1682. openbabel-2.4.1/include/openbabel/json/customwriter.h
  1683. openbabel-2.4.1/include/openbabel/json/json-forwards.h
  1684. openbabel-2.4.1/include/openbabel/json/json.h
  1685. openbabel-2.4.1/include/openbabel/kinetics.h
  1686. openbabel-2.4.1/include/openbabel/lineend.h
  1687. openbabel-2.4.1/include/openbabel/locale.h
  1688. openbabel-2.4.1/include/openbabel/math/
  1689. openbabel-2.4.1/include/openbabel/math/align.h
  1690. openbabel-2.4.1/include/openbabel/math/erf.h
  1691. openbabel-2.4.1/include/openbabel/math/matrix3x3.h
  1692. openbabel-2.4.1/include/openbabel/math/spacegroup.h
  1693. openbabel-2.4.1/include/openbabel/math/transform3d.h
  1694. openbabel-2.4.1/include/openbabel/math/vector3.h
  1695. openbabel-2.4.1/include/openbabel/matrix.h
  1696. openbabel-2.4.1/include/openbabel/mcdlutil.h
  1697. openbabel-2.4.1/include/openbabel/mol.h
  1698. openbabel-2.4.1/include/openbabel/molchrg.h
  1699. openbabel-2.4.1/include/openbabel/obconversion.h
  1700. openbabel-2.4.1/include/openbabel/oberror.h
  1701. openbabel-2.4.1/include/openbabel/obiter.h
  1702. openbabel-2.4.1/include/openbabel/obmolecformat.h
  1703. openbabel-2.4.1/include/openbabel/obutil.h
  1704. openbabel-2.4.1/include/openbabel/op.h
  1705. openbabel-2.4.1/include/openbabel/optransform.h
  1706. openbabel-2.4.1/include/openbabel/parsmart.h
  1707. openbabel-2.4.1/include/openbabel/patty.h
  1708. openbabel-2.4.1/include/openbabel/phmodel.h
  1709. openbabel-2.4.1/include/openbabel/plugin.h
  1710. openbabel-2.4.1/include/openbabel/pointgroup.h
  1711. openbabel-2.4.1/include/openbabel/query.h
  1712. openbabel-2.4.1/include/openbabel/rand.h
  1713. openbabel-2.4.1/include/openbabel/reaction.h
  1714. openbabel-2.4.1/include/openbabel/residue.h
  1715. openbabel-2.4.1/include/openbabel/ring.h
  1716. openbabel-2.4.1/include/openbabel/rotamer.h
  1717. openbabel-2.4.1/include/openbabel/rotor.h
  1718. openbabel-2.4.1/include/openbabel/shared_ptr.h
  1719. openbabel-2.4.1/include/openbabel/spectrophore.h
  1720. openbabel-2.4.1/include/openbabel/stereo/
  1721. openbabel-2.4.1/include/openbabel/stereo/bindings.h
  1722. openbabel-2.4.1/include/openbabel/stereo/cistrans.h
  1723. openbabel-2.4.1/include/openbabel/stereo/squareplanar.h
  1724. openbabel-2.4.1/include/openbabel/stereo/stereo.h
  1725. openbabel-2.4.1/include/openbabel/stereo/tetrahedral.h
  1726. openbabel-2.4.1/include/openbabel/stereo/tetranonplanar.h
  1727. openbabel-2.4.1/include/openbabel/stereo/tetraplanar.h
  1728. openbabel-2.4.1/include/openbabel/tautomer.h
  1729. openbabel-2.4.1/include/openbabel/text.h
  1730. openbabel-2.4.1/include/openbabel/tokenst.h
  1731. openbabel-2.4.1/include/openbabel/tree/
  1732. openbabel-2.4.1/include/openbabel/tree/tree.hh
  1733. openbabel-2.4.1/include/openbabel/tree/tree_util.hh
  1734. openbabel-2.4.1/include/openbabel/typer.h
  1735. openbabel-2.4.1/include/openbabel/xml.h
  1736. openbabel-2.4.1/include/zconf.h
  1737. openbabel-2.4.1/include/zlib.h
  1738. openbabel-2.4.1/openbabel-2.0.pc.cmake
  1739. openbabel-2.4.1/scripts/
  1740. openbabel-2.4.1/scripts/CMakeLists.txt
  1741. openbabel-2.4.1/scripts/R/
  1742. openbabel-2.4.1/scripts/R/README
  1743. openbabel-2.4.1/scripts/R/examples/
  1744. openbabel-2.4.1/scripts/R/examples/openbabelR/
  1745. openbabel-2.4.1/scripts/R/examples/openbabelR/DESCRIPTION
  1746. openbabel-2.4.1/scripts/R/examples/openbabelR/NAMESPACE
  1747. openbabel-2.4.1/scripts/R/examples/openbabelR/R/
  1748. openbabel-2.4.1/scripts/R/examples/openbabelR/R/init.R
  1749. openbabel-2.4.1/scripts/R/examples/openbabelR/src/
  1750. openbabel-2.4.1/scripts/R/examples/openbabelR/src/Makevars
  1751. openbabel-2.4.1/scripts/R/examples/openbabelR/src/openbabel-R.cpp
  1752. openbabel-2.4.1/scripts/R/examples/test.R
  1753. openbabel-2.4.1/scripts/R/openbabel-R.cpp
  1754. openbabel-2.4.1/scripts/csharp/
  1755. openbabel-2.4.1/scripts/csharp/OBDotNetAssemblyInfo.cs
  1756. openbabel-2.4.1/scripts/csharp/obdotnet.snk
  1757. openbabel-2.4.1/scripts/java/
  1758. openbabel-2.4.1/scripts/java/OBTest.java
  1759. openbabel-2.4.1/scripts/java/README
  1760. openbabel-2.4.1/scripts/java/openbabel-java.cpp
  1761. openbabel-2.4.1/scripts/java/openbabel.jar
  1762. openbabel-2.4.1/scripts/openbabel-R.i
  1763. openbabel-2.4.1/scripts/openbabel-csharp.i
  1764. openbabel-2.4.1/scripts/openbabel-java.i
  1765. openbabel-2.4.1/scripts/openbabel-mono.i
  1766. openbabel-2.4.1/scripts/openbabel-perl.i
  1767. openbabel-2.4.1/scripts/openbabel-php.i
  1768. openbabel-2.4.1/scripts/openbabel-python.i
  1769. openbabel-2.4.1/scripts/openbabel-ruby.i
  1770. openbabel-2.4.1/scripts/perl/
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  1772. openbabel-2.4.1/scripts/perl/Changes
  1773. openbabel-2.4.1/scripts/perl/MANIFEST
  1774. openbabel-2.4.1/scripts/perl/META.yml
  1775. openbabel-2.4.1/scripts/perl/Makefile.PL
  1776. openbabel-2.4.1/scripts/perl/OpenBabel.pm
  1777. openbabel-2.4.1/scripts/perl/README
  1778. openbabel-2.4.1/scripts/perl/examples/
  1779. openbabel-2.4.1/scripts/perl/examples/example.pl
  1780. openbabel-2.4.1/scripts/perl/inc/
  1781. openbabel-2.4.1/scripts/perl/inc/Devel/
  1782. openbabel-2.4.1/scripts/perl/inc/Devel/CheckLib.pm
  1783. openbabel-2.4.1/scripts/perl/openbabel-perl.cpp
  1784. openbabel-2.4.1/scripts/perl/t/
  1785. openbabel-2.4.1/scripts/perl/t/atom.t
  1786. openbabel-2.4.1/scripts/perl/t/bond.t
  1787. openbabel-2.4.1/scripts/perl/t/conversion.t
  1788. openbabel-2.4.1/scripts/perl/t/data.t
  1789. openbabel-2.4.1/scripts/perl/t/format.t
  1790. openbabel-2.4.1/scripts/perl/t/internalcoord.t
  1791. openbabel-2.4.1/scripts/perl/t/mol.t
  1792. openbabel-2.4.1/scripts/perl/t/residue.t
  1793. openbabel-2.4.1/scripts/php/
  1794. openbabel-2.4.1/scripts/php/baphpel.php
  1795. openbabel-2.4.1/scripts/php/example/
  1796. openbabel-2.4.1/scripts/php/example/example1.php
  1797. openbabel-2.4.1/scripts/php/openbabel-php.cpp
  1798. openbabel-2.4.1/scripts/php/openbabel.php
  1799. openbabel-2.4.1/scripts/php/php_openbabel.h
  1800. openbabel-2.4.1/scripts/python/
  1801. openbabel-2.4.1/scripts/python/Examples.html
  1802. openbabel-2.4.1/scripts/python/MANIFEST.in
  1803. openbabel-2.4.1/scripts/python/README.rst
  1804. openbabel-2.4.1/scripts/python/examples/
  1805. openbabel-2.4.1/scripts/python/examples/dalke_test.py
  1806. openbabel-2.4.1/scripts/python/examples/energy.py
  1807. openbabel-2.4.1/scripts/python/examples/examples.py
  1808. openbabel-2.4.1/scripts/python/examples/findcoverage.bat
  1809. openbabel-2.4.1/scripts/python/examples/hashizume.cif
  1810. openbabel-2.4.1/scripts/python/examples/head.sdf
  1811. openbabel-2.4.1/scripts/python/examples/minSimple.py
  1812. openbabel-2.4.1/scripts/python/examples/testpybel.py
  1813. openbabel-2.4.1/scripts/python/examples/testpybel.pyc
  1814. openbabel-2.4.1/scripts/python/examples/wgtRotorSrch.py
  1815. openbabel-2.4.1/scripts/python/openbabel-python.cpp
  1816. openbabel-2.4.1/scripts/python/openbabel.py
  1817. openbabel-2.4.1/scripts/python/pybel.py
  1818. openbabel-2.4.1/scripts/python/pybelapi.html
  1819. openbabel-2.4.1/scripts/python/setup.py
  1820. openbabel-2.4.1/scripts/ruby/
  1821. openbabel-2.4.1/scripts/ruby/README
  1822. openbabel-2.4.1/scripts/ruby/examples/
  1823. openbabel-2.4.1/scripts/ruby/examples/canonical_smiles.rb
  1824. openbabel-2.4.1/scripts/ruby/examples/load_benzene.rb
  1825. openbabel-2.4.1/scripts/ruby/extconf.rb
  1826. openbabel-2.4.1/scripts/ruby/openbabel-ruby.cpp
  1827. openbabel-2.4.1/scripts/scala/
  1828. openbabel-2.4.1/scripts/scala/OBTest.scala
  1829. openbabel-2.4.1/scripts/scala/README
  1830. openbabel-2.4.1/scripts/stereo.i
  1831. openbabel-2.4.1/src/
  1832. openbabel-2.4.1/src/CMakeLists.txt
  1833. openbabel-2.4.1/src/GUI/
  1834. openbabel-2.4.1/src/GUI/CMakeLists.txt
  1835. openbabel-2.4.1/src/GUI/OBGUI.cpp
  1836. openbabel-2.4.1/src/GUI/OBGUI.h
  1837. openbabel-2.4.1/src/GUI/OBGUI.rc
  1838. openbabel-2.4.1/src/GUI/babel.xpm
  1839. openbabel-2.4.1/src/GUI/babel2.ico
  1840. openbabel-2.4.1/src/GUI/optswx.cpp
  1841. openbabel-2.4.1/src/GUI/optswx.h
  1842. openbabel-2.4.1/src/GUI/selformats.h
  1843. openbabel-2.4.1/src/GUI/stdwx.cpp
  1844. openbabel-2.4.1/src/GUI/stdwx.h
  1845. openbabel-2.4.1/src/RDKitConv.cpp
  1846. openbabel-2.4.1/src/alias.cpp
  1847. openbabel-2.4.1/src/atom.cpp
  1848. openbabel-2.4.1/src/base.cpp
  1849. openbabel-2.4.1/src/bitvec.cpp
  1850. openbabel-2.4.1/src/bond.cpp
  1851. openbabel-2.4.1/src/bondtyper.cpp
  1852. openbabel-2.4.1/src/builder.cpp
  1853. openbabel-2.4.1/src/canon.cpp
  1854. openbabel-2.4.1/src/chains.cpp
  1855. openbabel-2.4.1/src/chargemodel.cpp
  1856. openbabel-2.4.1/src/charges/
  1857. openbabel-2.4.1/src/charges/eem.cpp
  1858. openbabel-2.4.1/src/charges/eqeq.cpp
  1859. openbabel-2.4.1/src/charges/eqeq.h
  1860. openbabel-2.4.1/src/charges/fromfile.cpp
  1861. openbabel-2.4.1/src/charges/gasteiger.cpp
  1862. openbabel-2.4.1/src/charges/mmff94.cpp
  1863. openbabel-2.4.1/src/charges/none.cpp
  1864. openbabel-2.4.1/src/charges/qeq.cpp
  1865. openbabel-2.4.1/src/charges/qeq.h
  1866. openbabel-2.4.1/src/charges/qtpie.cpp
  1867. openbabel-2.4.1/src/charges/qtpie.h
  1868. openbabel-2.4.1/src/chiral.cpp
  1869. openbabel-2.4.1/src/config.h.cmake
  1870. openbabel-2.4.1/src/conformersearch.cpp
  1871. openbabel-2.4.1/src/confsearch.cpp
  1872. openbabel-2.4.1/src/data.cpp
  1873. openbabel-2.4.1/src/data_utilities.cpp
  1874. openbabel-2.4.1/src/depict/
  1875. openbabel-2.4.1/src/depict/asciipainter.cpp
  1876. openbabel-2.4.1/src/depict/cairopainter.cpp
  1877. openbabel-2.4.1/src/depict/commandpainter.cpp
  1878. openbabel-2.4.1/src/depict/depict.cpp
  1879. openbabel-2.4.1/src/depict/svgpainter.cpp
  1880. openbabel-2.4.1/src/descriptor.cpp
  1881. openbabel-2.4.1/src/descriptors/
  1882. openbabel-2.4.1/src/descriptors/cansmidescriptor.cpp
  1883. openbabel-2.4.1/src/descriptors/cmpdfilter.cpp
  1884. openbabel-2.4.1/src/descriptors/filters.cpp
  1885. openbabel-2.4.1/src/descriptors/groupcontrib.cpp
  1886. openbabel-2.4.1/src/descriptors/inchidescriptor.cpp
  1887. openbabel-2.4.1/src/descriptors/smartsdescriptors.cpp
  1888. openbabel-2.4.1/src/distgeom.cpp
  1889. openbabel-2.4.1/src/dlhandler_unix.cpp
  1890. openbabel-2.4.1/src/dlhandler_win32.cpp
  1891. openbabel-2.4.1/src/doxygen_pages.cpp
  1892. openbabel-2.4.1/src/fingerprint.cpp
  1893. openbabel-2.4.1/src/fingerprints/
  1894. openbabel-2.4.1/src/fingerprints/finger2.cpp
  1895. openbabel-2.4.1/src/fingerprints/finger3.cpp
  1896. openbabel-2.4.1/src/fingerprints/fingerecfp.cpp
  1897. openbabel-2.4.1/src/forcefield.cpp
  1898. openbabel-2.4.1/src/forcefields/
  1899. openbabel-2.4.1/src/forcefields/forcefieldgaff.cpp
  1900. openbabel-2.4.1/src/forcefields/forcefieldgaff.h
  1901. openbabel-2.4.1/src/forcefields/forcefieldghemical.cpp
  1902. openbabel-2.4.1/src/forcefields/forcefieldghemical.h
  1903. openbabel-2.4.1/src/forcefields/forcefieldmm2.cpp
  1904. openbabel-2.4.1/src/forcefields/forcefieldmm2.h
  1905. openbabel-2.4.1/src/forcefields/forcefieldmmff94.cpp
  1906. openbabel-2.4.1/src/forcefields/forcefieldmmff94.h
  1907. openbabel-2.4.1/src/forcefields/forcefielduff.cpp
  1908. openbabel-2.4.1/src/forcefields/forcefielduff.h
  1909. openbabel-2.4.1/src/format.cpp
  1910. openbabel-2.4.1/src/formats/
  1911. openbabel-2.4.1/src/formats/APIInterface.cpp
  1912. openbabel-2.4.1/src/formats/ArrayList.c
  1913. openbabel-2.4.1/src/formats/ArrayList.h
  1914. openbabel-2.4.1/src/formats/CMakeLists.txt
  1915. openbabel-2.4.1/src/formats/CSRformat.cpp
  1916. openbabel-2.4.1/src/formats/MCDLformat.cpp
  1917. openbabel-2.4.1/src/formats/MNAformat.cpp
  1918. openbabel-2.4.1/src/formats/PQSformat.cpp
  1919. openbabel-2.4.1/src/formats/abinitformat.cpp
  1920. openbabel-2.4.1/src/formats/acesformat.cpp
  1921. openbabel-2.4.1/src/formats/acrformat.cpp
  1922. openbabel-2.4.1/src/formats/adfformat.cpp
  1923. openbabel-2.4.1/src/formats/alchemyformat.cpp
  1924. openbabel-2.4.1/src/formats/amberformat.cpp
  1925. openbabel-2.4.1/src/formats/aoforceformat.cpp
  1926. openbabel-2.4.1/src/formats/asciiformat.cpp
  1927. openbabel-2.4.1/src/formats/balstformat.cpp
  1928. openbabel-2.4.1/src/formats/bgfformat.cpp
  1929. openbabel-2.4.1/src/formats/boxformat.cpp
  1930. openbabel-2.4.1/src/formats/cacaoformat.cpp
  1931. openbabel-2.4.1/src/formats/cacheformat.cpp
  1932. openbabel-2.4.1/src/formats/carformat.cpp
  1933. openbabel-2.4.1/src/formats/castepformat.cpp
  1934. openbabel-2.4.1/src/formats/cccformat.cpp
  1935. openbabel-2.4.1/src/formats/chem3dformat.cpp
  1936. openbabel-2.4.1/src/formats/chemdrawcdx.cpp
  1937. openbabel-2.4.1/src/formats/chemdrawct.cpp
  1938. openbabel-2.4.1/src/formats/chemkinformat.cpp
  1939. openbabel-2.4.1/src/formats/chemtoolformat.cpp
  1940. openbabel-2.4.1/src/formats/cifformat.cpp
  1941. openbabel-2.4.1/src/formats/confabreport.cpp
  1942. openbabel-2.4.1/src/formats/copyformat.cpp
  1943. openbabel-2.4.1/src/formats/crkformat.cpp
  1944. openbabel-2.4.1/src/formats/crystal09format.cpp
  1945. openbabel-2.4.1/src/formats/cssrformat.cpp
  1946. openbabel-2.4.1/src/formats/daltonformat.cpp
  1947. openbabel-2.4.1/src/formats/dlpolyformat.cpp
  1948. openbabel-2.4.1/src/formats/dmolformat.cpp
  1949. openbabel-2.4.1/src/formats/exampleformat.cpp
  1950. openbabel-2.4.1/src/formats/exyzformat.cpp
  1951. openbabel-2.4.1/src/formats/fastaformat.cpp
  1952. openbabel-2.4.1/src/formats/fastsearchformat.cpp
  1953. openbabel-2.4.1/src/formats/fchkformat.cpp
  1954. openbabel-2.4.1/src/formats/featformat.cpp
  1955. openbabel-2.4.1/src/formats/fhformat.cpp
  1956. openbabel-2.4.1/src/formats/fhiaimsformat.cpp
  1957. openbabel-2.4.1/src/formats/fingerprintformat.cpp
  1958. openbabel-2.4.1/src/formats/formats.cmake
  1959. openbabel-2.4.1/src/formats/fpsformat.cpp
  1960. openbabel-2.4.1/src/formats/freefracformat.cpp
  1961. openbabel-2.4.1/src/formats/gamessformat.cpp
  1962. openbabel-2.4.1/src/formats/gamessukformat.cpp
  1963. openbabel-2.4.1/src/formats/gausscubeformat.cpp
  1964. openbabel-2.4.1/src/formats/gaussformat.cpp
  1965. openbabel-2.4.1/src/formats/gausszmatformat.cpp
  1966. openbabel-2.4.1/src/formats/genbankformat.cpp
  1967. openbabel-2.4.1/src/formats/getinchi.cpp
  1968. openbabel-2.4.1/src/formats/ghemicalformat.cpp
  1969. openbabel-2.4.1/src/formats/groformat.cpp
  1970. openbabel-2.4.1/src/formats/gromos96format.cpp
  1971. openbabel-2.4.1/src/formats/gulpformat.cpp
  1972. openbabel-2.4.1/src/formats/hinformat.cpp
  1973. openbabel-2.4.1/src/formats/inchiformat.cpp
  1974. openbabel-2.4.1/src/formats/jaguarformat.cpp
  1975. openbabel-2.4.1/src/formats/json/
  1976. openbabel-2.4.1/src/formats/json/chemdoodlejsonformat.cpp
  1977. openbabel-2.4.1/src/formats/json/customwriter.cpp
  1978. openbabel-2.4.1/src/formats/json/jsoncpp.cpp
  1979. openbabel-2.4.1/src/formats/json/pubchemjsonformat.cpp
  1980. openbabel-2.4.1/src/formats/libinchi/
  1981. openbabel-2.4.1/src/formats/libinchi/CMakeLists.txt
  1982. openbabel-2.4.1/src/formats/libinchi/ichi_bns.c
  1983. openbabel-2.4.1/src/formats/libinchi/ichi_io.c
  1984. openbabel-2.4.1/src/formats/libinchi/ichican2.c
  1985. openbabel-2.4.1/src/formats/libinchi/ichicano.c
  1986. openbabel-2.4.1/src/formats/libinchi/ichicans.c
  1987. openbabel-2.4.1/src/formats/libinchi/ichiisot.c
  1988. openbabel-2.4.1/src/formats/libinchi/ichilnct.c
  1989. openbabel-2.4.1/src/formats/libinchi/ichimak2.c
  1990. openbabel-2.4.1/src/formats/libinchi/ichimake.c
  1991. openbabel-2.4.1/src/formats/libinchi/ichimap1.c
  1992. openbabel-2.4.1/src/formats/libinchi/ichimap2.c
  1993. openbabel-2.4.1/src/formats/libinchi/ichimap4.c
  1994. openbabel-2.4.1/src/formats/libinchi/ichinorm.c
  1995. openbabel-2.4.1/src/formats/libinchi/ichiparm.c
  1996. openbabel-2.4.1/src/formats/libinchi/ichiprt1.c
  1997. openbabel-2.4.1/src/formats/libinchi/ichiprt2.c
  1998. openbabel-2.4.1/src/formats/libinchi/ichiprt3.c
  1999. openbabel-2.4.1/src/formats/libinchi/ichiqueu.c
  2000. openbabel-2.4.1/src/formats/libinchi/ichiread.c
  2001. openbabel-2.4.1/src/formats/libinchi/ichiring.c
  2002. openbabel-2.4.1/src/formats/libinchi/ichirvr1.c
  2003. openbabel-2.4.1/src/formats/libinchi/ichirvr2.c
  2004. openbabel-2.4.1/src/formats/libinchi/ichirvr3.c
  2005. openbabel-2.4.1/src/formats/libinchi/ichirvr4.c
  2006. openbabel-2.4.1/src/formats/libinchi/ichirvr5.c
  2007. openbabel-2.4.1/src/formats/libinchi/ichirvr6.c
  2008. openbabel-2.4.1/src/formats/libinchi/ichirvr7.c
  2009. openbabel-2.4.1/src/formats/libinchi/ichisort.c
  2010. openbabel-2.4.1/src/formats/libinchi/ichister.c
  2011. openbabel-2.4.1/src/formats/libinchi/ichitaut.c
  2012. openbabel-2.4.1/src/formats/libinchi/ikey_base26.c
  2013. openbabel-2.4.1/src/formats/libinchi/ikey_dll.c
  2014. openbabel-2.4.1/src/formats/libinchi/inchi_dll.c
  2015. openbabel-2.4.1/src/formats/libinchi/inchi_dll_a.c
  2016. openbabel-2.4.1/src/formats/libinchi/inchi_dll_a2.c
  2017. openbabel-2.4.1/src/formats/libinchi/inchi_dll_main.c
  2018. openbabel-2.4.1/src/formats/libinchi/runichi.c
  2019. openbabel-2.4.1/src/formats/libinchi/sha2.c
  2020. openbabel-2.4.1/src/formats/libinchi/strutil.c
  2021. openbabel-2.4.1/src/formats/libinchi/util.c
  2022. openbabel-2.4.1/src/formats/lmpdatformat.cpp
  2023. openbabel-2.4.1/src/formats/lpmdformat.cpp
  2024. openbabel-2.4.1/src/formats/mdffformat.cpp
  2025. openbabel-2.4.1/src/formats/mdlformat.cpp
  2026. openbabel-2.4.1/src/formats/mdlvalence.h
  2027. openbabel-2.4.1/src/formats/mmcifformat.cpp
  2028. openbabel-2.4.1/src/formats/mmodformat.cpp
  2029. openbabel-2.4.1/src/formats/mol2format.cpp
  2030. openbabel-2.4.1/src/formats/moldenformat.cpp
  2031. openbabel-2.4.1/src/formats/molproformat.cpp
  2032. openbabel-2.4.1/src/formats/molreport.cpp
  2033. openbabel-2.4.1/src/formats/mopacformat.cpp
  2034. openbabel-2.4.1/src/formats/mpdformat.cpp
  2035. openbabel-2.4.1/src/formats/mpqcformat.cpp
  2036. openbabel-2.4.1/src/formats/msiformat.cpp
  2037. openbabel-2.4.1/src/formats/msmsformat.cpp
  2038. openbabel-2.4.1/src/formats/nulformat.cpp
  2039. openbabel-2.4.1/src/formats/nwchemformat.cpp
  2040. openbabel-2.4.1/src/formats/opendxformat.cpp
  2041. openbabel-2.4.1/src/formats/orcaformat.cpp
  2042. openbabel-2.4.1/src/formats/outformat.cpp
  2043. openbabel-2.4.1/src/formats/painterformat.cpp
  2044. openbabel-2.4.1/src/formats/pcmodelformat.cpp
  2045. openbabel-2.4.1/src/formats/pdbformat.cpp
  2046. openbabel-2.4.1/src/formats/pdbqtformat.cpp
  2047. openbabel-2.4.1/src/formats/png2format.cpp
  2048. openbabel-2.4.1/src/formats/pngformat.cpp
  2049. openbabel-2.4.1/src/formats/pointcloudformat.cpp
  2050. openbabel-2.4.1/src/formats/posformat.cpp
  2051. openbabel-2.4.1/src/formats/povrayformat.cpp
  2052. openbabel-2.4.1/src/formats/pqrformat.cpp
  2053. openbabel-2.4.1/src/formats/pwscfformat.cpp
  2054. openbabel-2.4.1/src/formats/qchemformat.cpp
  2055. openbabel-2.4.1/src/formats/reportformat.cpp
  2056. openbabel-2.4.1/src/formats/rsmiformat.cpp
  2057. openbabel-2.4.1/src/formats/rxnformat.cpp
  2058. openbabel-2.4.1/src/formats/shelxformat.cpp
  2059. openbabel-2.4.1/src/formats/siestaformat.cpp
  2060. openbabel-2.4.1/src/formats/smilesformat.cpp
  2061. openbabel-2.4.1/src/formats/smiley.h
  2062. openbabel-2.4.1/src/formats/smileyformat.cpp
  2063. openbabel-2.4.1/src/formats/stlformat.cpp
  2064. openbabel-2.4.1/src/formats/svgformat.cpp
  2065. openbabel-2.4.1/src/formats/textformat.cpp
  2066. openbabel-2.4.1/src/formats/thermoformat.cpp
  2067. openbabel-2.4.1/src/formats/tinkerformat.cpp
  2068. openbabel-2.4.1/src/formats/titleformat.cpp
  2069. openbabel-2.4.1/src/formats/turbomoleformat.cpp
  2070. openbabel-2.4.1/src/formats/unichemformat.cpp
  2071. openbabel-2.4.1/src/formats/vaspformat.cpp
  2072. openbabel-2.4.1/src/formats/viewmolformat.cpp
  2073. openbabel-2.4.1/src/formats/xedformat.cpp
  2074. openbabel-2.4.1/src/formats/xml/
  2075. openbabel-2.4.1/src/formats/xml/cdxmlformat.cpp
  2076. openbabel-2.4.1/src/formats/xml/cmlformat.cpp
  2077. openbabel-2.4.1/src/formats/xml/cmlreactformat.cpp
  2078. openbabel-2.4.1/src/formats/xml/iconv.h
  2079. openbabel-2.4.1/src/formats/xml/pubchem.cpp
  2080. openbabel-2.4.1/src/formats/xml/xml.cpp
  2081. openbabel-2.4.1/src/formats/xml/xmlformat.cpp
  2082. openbabel-2.4.1/src/formats/xsfformat.cpp
  2083. openbabel-2.4.1/src/formats/xtcformat.cpp
  2084. openbabel-2.4.1/src/formats/xyzformat.cpp
  2085. openbabel-2.4.1/src/formats/yasaraformat.cpp
  2086. openbabel-2.4.1/src/formats/zindoformat.cpp
  2087. openbabel-2.4.1/src/generic.cpp
  2088. openbabel-2.4.1/src/graphsym.cpp
  2089. openbabel-2.4.1/src/grid.cpp
  2090. openbabel-2.4.1/src/griddata.cpp
  2091. openbabel-2.4.1/src/isomorphism.cpp
  2092. openbabel-2.4.1/src/kekulize.cpp
  2093. openbabel-2.4.1/src/locale.cpp
  2094. openbabel-2.4.1/src/math/
  2095. openbabel-2.4.1/src/math/align.cpp
  2096. openbabel-2.4.1/src/math/matrix3x3.cpp
  2097. openbabel-2.4.1/src/math/spacegroup.cpp
  2098. openbabel-2.4.1/src/math/transform3d.cpp
  2099. openbabel-2.4.1/src/math/vector3.cpp
  2100. openbabel-2.4.1/src/matrix.cpp
  2101. openbabel-2.4.1/src/mcdlutil.cpp
  2102. openbabel-2.4.1/src/memcpy.c
  2103. openbabel-2.4.1/src/mol.cpp
  2104. openbabel-2.4.1/src/molchrg.cpp
  2105. openbabel-2.4.1/src/obconversion.cpp
  2106. openbabel-2.4.1/src/oberror.cpp
  2107. openbabel-2.4.1/src/obiter.cpp
  2108. openbabel-2.4.1/src/obmolecformat.cpp
  2109. openbabel-2.4.1/src/obutil.cpp
  2110. openbabel-2.4.1/src/op.cpp
  2111. openbabel-2.4.1/src/ops/
  2112. openbabel-2.4.1/src/ops/addfilename.cpp
  2113. openbabel-2.4.1/src/ops/addinindex.cpp
  2114. openbabel-2.4.1/src/ops/addnonpolarh.cpp
  2115. openbabel-2.4.1/src/ops/addpolarh.cpp
  2116. openbabel-2.4.1/src/ops/canonical.cpp
  2117. openbabel-2.4.1/src/ops/changecell.cpp
  2118. openbabel-2.4.1/src/ops/conformer.cpp
  2119. openbabel-2.4.1/src/ops/deferred.h
  2120. openbabel-2.4.1/src/ops/delnonpolarh.cpp
  2121. openbabel-2.4.1/src/ops/delpolarh.cpp
  2122. openbabel-2.4.1/src/ops/fillUC.cpp
  2123. openbabel-2.4.1/src/ops/forcefield.cpp
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  2429. openbabel-2.4.1/test/files/stereo/razinger_fig7_35.mol
  2430. openbabel-2.4.1/test/files/stereo/razinger_fig7_36.mol
  2431. openbabel-2.4.1/test/files/stereo/razinger_fig7_37.mol
  2432. openbabel-2.4.1/test/files/stereo/razinger_fig7_38.mol
  2433. openbabel-2.4.1/test/files/stereo/razinger_fig7_39.mol
  2434. openbabel-2.4.1/test/files/stereo/razinger_fig7_4.mol
  2435. openbabel-2.4.1/test/files/stereo/razinger_fig7_40.mol
  2436. openbabel-2.4.1/test/files/stereo/razinger_fig7_41.mol
  2437. openbabel-2.4.1/test/files/stereo/razinger_fig7_42.mol
  2438. openbabel-2.4.1/test/files/stereo/razinger_fig7_43.mol
  2439. openbabel-2.4.1/test/files/stereo/razinger_fig7_44.mol
  2440. openbabel-2.4.1/test/files/stereo/razinger_fig7_45.mol
  2441. openbabel-2.4.1/test/files/stereo/razinger_fig7_46.mol
  2442. openbabel-2.4.1/test/files/stereo/razinger_fig7_47.mol
  2443. openbabel-2.4.1/test/files/stereo/razinger_fig7_48.mol
  2444. openbabel-2.4.1/test/files/stereo/razinger_fig7_49.mol
  2445. openbabel-2.4.1/test/files/stereo/razinger_fig7_5.mol
  2446. openbabel-2.4.1/test/files/stereo/razinger_fig7_50.mol
  2447. openbabel-2.4.1/test/files/stereo/razinger_fig7_51.mol
  2448. openbabel-2.4.1/test/files/stereo/razinger_fig7_52.mol
  2449. openbabel-2.4.1/test/files/stereo/razinger_fig7_57.mol
  2450. openbabel-2.4.1/test/files/stereo/razinger_fig7_58.mol
  2451. openbabel-2.4.1/test/files/stereo/razinger_fig7_59.mol
  2452. openbabel-2.4.1/test/files/stereo/razinger_fig7_59_spec1.mol
  2453. openbabel-2.4.1/test/files/stereo/razinger_fig7_5_spec.mol
  2454. openbabel-2.4.1/test/files/stereo/razinger_fig7_6.mol
  2455. openbabel-2.4.1/test/files/stereo/razinger_fig7_60.mol
  2456. openbabel-2.4.1/test/files/stereo/razinger_fig7_61.mol
  2457. openbabel-2.4.1/test/files/stereo/razinger_fig7_62.mol
  2458. openbabel-2.4.1/test/files/stereo/razinger_fig7_63.mol
  2459. openbabel-2.4.1/test/files/stereo/razinger_fig7_64.mol
  2460. openbabel-2.4.1/test/files/stereo/razinger_fig7_69.mol
  2461. openbabel-2.4.1/test/files/stereo/razinger_fig7_7.mol
  2462. openbabel-2.4.1/test/files/stereo/razinger_fig7_8.mol
  2463. openbabel-2.4.1/test/files/stereo/razinger_fig7_9.mol
  2464. openbabel-2.4.1/test/files/stereo/tetrahedral2D_1.mol
  2465. openbabel-2.4.1/test/files/stereo/tetrahedral2D_2.mol
  2466. openbabel-2.4.1/test/files/stereo/tetrahedral2D_3.mol
  2467. openbabel-2.4.1/test/files/stereo/tetrahedral2D_4.mol
  2468. openbabel-2.4.1/test/files/stereo/tetrahedral2D_5.mol
  2469. openbabel-2.4.1/test/files/stereo/tetrahedral2D_6.mol
  2470. openbabel-2.4.1/test/files/stereo/tetrahedral2D_7.mol
  2471. openbabel-2.4.1/test/files/stereo/tetrahedral2D_8.mol
  2472. openbabel-2.4.1/test/files/stereo/tetrahedral2D_9.mol
  2473. openbabel-2.4.1/test/files/stereo/tetrahedral3D_1.mol
  2474. openbabel-2.4.1/test/files/stereo/tetrahedral3D_2.mol
  2475. openbabel-2.4.1/test/files/stereo/tetrahedral3D_3.mol
  2476. openbabel-2.4.1/test/files/stereo/tetrahedral3D_4.mol
  2477. openbabel-2.4.1/test/files/stripresults.txt
  2478. openbabel-2.4.1/test/files/tencmpds.sdf.gz
  2479. openbabel-2.4.1/test/files/test01.cif
  2480. openbabel-2.4.1/test/files/test02.cif
  2481. openbabel-2.4.1/test/files/test03.cif
  2482. openbabel-2.4.1/test/files/test1.car
  2483. openbabel-2.4.1/test/files/test2.car
  2484. openbabel-2.4.1/test/files/test2d.xyz
  2485. openbabel-2.4.1/test/files/test3.car
  2486. openbabel-2.4.1/test/files/test3d.xyz
  2487. openbabel-2.4.1/test/files/testsym_2Dtests.sdf
  2488. openbabel-2.4.1/test/files/testsym_2Dtests_more.sdf
  2489. openbabel-2.4.1/test/files/testsym_2Dtests_threeligands.sdf
  2490. openbabel-2.4.1/test/files/uffresults.txt
  2491. openbabel-2.4.1/test/files/unitcell.txt
  2492. openbabel-2.4.1/test/files/unitcell_results.txt
  2493. openbabel-2.4.1/test/files/validsmarts.txt
  2494. openbabel-2.4.1/test/files/ziptest.sdf.gz
  2495. openbabel-2.4.1/test/formalcharge.cpp
  2496. openbabel-2.4.1/test/format.cpp
  2497. openbabel-2.4.1/test/formula.cpp
  2498. openbabel-2.4.1/test/generate.sh
  2499. openbabel-2.4.1/test/graphsymtest.cpp
  2500. openbabel-2.4.1/test/gziptest.cpp
  2501. openbabel-2.4.1/test/implicitHtest.cpp
  2502. openbabel-2.4.1/test/inchi/
  2503. openbabel-2.4.1/test/inchi/Samples.sdf
  2504. openbabel-2.4.1/test/inchi/Samples.sdf.txt
  2505. openbabel-2.4.1/test/inchi/SamplesFail.txt
  2506. openbabel-2.4.1/test/inchi/SamplesTechMan.sdf
  2507. openbabel-2.4.1/test/inchi/SamplesTechMan.sdf.txt
  2508. openbabel-2.4.1/test/inchi/SamplesTechManFail.txt
  2509. openbabel-2.4.1/test/inchi/Steffen_PubChem.smi
  2510. openbabel-2.4.1/test/inchi/Steffen_PubChem.smi.txt
  2511. openbabel-2.4.1/test/inchi.pl
  2512. openbabel-2.4.1/test/inchi2.pl
  2513. openbabel-2.4.1/test/inchiwrite.cpp
  2514. openbabel-2.4.1/test/internalcoord.cpp
  2515. openbabel-2.4.1/test/invalidsmarts.cpp
  2516. openbabel-2.4.1/test/invalidsmiles.cpp
  2517. openbabel-2.4.1/test/isomorphismtest.cpp
  2518. openbabel-2.4.1/test/iterators.cpp
  2519. openbabel-2.4.1/test/logp_psa.cpp
  2520. openbabel-2.4.1/test/lssrtest.cpp
  2521. openbabel-2.4.1/test/math.cpp
  2522. openbabel-2.4.1/test/mmff94validate.cpp
  2523. openbabel-2.4.1/test/mol.cpp
  2524. openbabel-2.4.1/test/multicmltest.cpp
  2525. openbabel-2.4.1/test/obbench.h
  2526. openbabel-2.4.1/test/obmolbenchmark.cpp
  2527. openbabel-2.4.1/test/obtest.cpp
  2528. openbabel-2.4.1/test/obtest.h
  2529. openbabel-2.4.1/test/phmodel.cpp
  2530. openbabel-2.4.1/test/regressionstest.cpp
  2531. openbabel-2.4.1/test/residue.cpp
  2532. openbabel-2.4.1/test/ringtest.cpp
  2533. openbabel-2.4.1/test/rotortest.cpp
  2534. openbabel-2.4.1/test/roundtrip.cpp
  2535. openbabel-2.4.1/test/shuffletest.cpp
  2536. openbabel-2.4.1/test/smartsparse.cpp
  2537. openbabel-2.4.1/test/smartstest.cpp
  2538. openbabel-2.4.1/test/smilesmatch.cpp
  2539. openbabel-2.4.1/test/smilestest.cpp
  2540. openbabel-2.4.1/test/smileytest.cpp
  2541. openbabel-2.4.1/test/spectrophoretest.cpp
  2542. openbabel-2.4.1/test/squareplanartest.cpp
  2543. openbabel-2.4.1/test/stereoperceptiontest.cpp
  2544. openbabel-2.4.1/test/stereotest.cpp
  2545. openbabel-2.4.1/test/strip.cpp
  2546. openbabel-2.4.1/test/tautomertest.cpp
  2547. openbabel-2.4.1/test/test-set.sh
  2548. openbabel-2.4.1/test/test_depiction.sh
  2549. openbabel-2.4.1/test/test_pybel.py
  2550. openbabel-2.4.1/test/testbabel.py
  2551. openbabel-2.4.1/test/testbabel.pyc
  2552. openbabel-2.4.1/test/testbindings.py
  2553. openbabel-2.4.1/test/testbindings.pyc
  2554. openbabel-2.4.1/test/testexample.py
  2555. openbabel-2.4.1/test/testfastsearch.py
  2556. openbabel-2.4.1/test/testkekule.py
  2557. openbabel-2.4.1/test/testpdbformat.py
  2558. openbabel-2.4.1/test/testsmartssym.py
  2559. openbabel-2.4.1/test/testsym.py
  2560. openbabel-2.4.1/test/testunique.py
  2561. openbabel-2.4.1/test/tetrahedraltest.cpp
  2562. openbabel-2.4.1/test/tetranonplanartest.cpp
  2563. openbabel-2.4.1/test/tetraplanartest.cpp
  2564. openbabel-2.4.1/test/uniqueidtest.cpp
  2565. openbabel-2.4.1/test/unitcell.cpp
  2566. openbabel-2.4.1/test/zipstream.cpp
  2567. openbabel-2.4.1/tools/
  2568. openbabel-2.4.1/tools/CMakeLists.txt
  2569. openbabel-2.4.1/tools/README
  2570. openbabel-2.4.1/tools/babel.cpp
  2571. openbabel-2.4.1/tools/getopt.c
  2572. openbabel-2.4.1/tools/getopt.h
  2573. openbabel-2.4.1/tools/obabel.cpp
  2574. openbabel-2.4.1/tools/obchiral.cpp
  2575. openbabel-2.4.1/tools/obconformer.cpp
  2576. openbabel-2.4.1/tools/obdistgen.cpp
  2577. openbabel-2.4.1/tools/obdoc.cpp
  2578. openbabel-2.4.1/tools/obenergy.cpp
  2579. openbabel-2.4.1/tools/obfit.cpp
  2580. openbabel-2.4.1/tools/obfragment.cpp
  2581. openbabel-2.4.1/tools/obgen.cpp
  2582. openbabel-2.4.1/tools/obgrep.cpp
  2583. openbabel-2.4.1/tools/obminimize.cpp
  2584. openbabel-2.4.1/tools/obmm.cpp
  2585. openbabel-2.4.1/tools/obprobe.cpp
  2586. openbabel-2.4.1/tools/obprop.cpp
  2587. openbabel-2.4.1/tools/obrms.cpp
  2588. openbabel-2.4.1/tools/obrotamer.cpp
  2589. openbabel-2.4.1/tools/obrotate.cpp
  2590. openbabel-2.4.1/tools/obseq.cpp
  2591. openbabel-2.4.1/tools/obspectrophore.cpp
  2592. openbabel-2.4.1/tools/obsym.cpp
  2593. openbabel-2.4.1/tools/obtautomer.cpp
  2594. openbabel-2.4.1/tools/obthermo.cpp
  2595. openbabel-2.4.1/tools/obxyz.cpp
  2596. openbabel-2.4.1/tools/svgdepict.cpp
  2597. phase `unpack' succeeded after 0.5 seconds
  2598. starting phase `patch-usr-bin-file'
  2599. phase `patch-usr-bin-file' succeeded after 0.0 seconds
  2600. starting phase `patch-source-shebangs'
  2601. patch-shebang: ./data/bin2hex.pl: changing `/usr/bin/env perl' to `/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/bin/perl'
  2602. patch-shebang: ./data/genheaders.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2603. patch-shebang: ./scripts/perl/examples/example.pl: changing `/usr/bin/perl' to `/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/bin/perl'
  2604. patch-shebang: ./scripts/python/setup.py: changing `/usr/bin/env python' to `/gnu/store/r68bi4640vm0s7zsgyk7shsag8ibl3nc-python-wrapper-3.7.0/bin/python'
  2605. patch-shebang: ./test/aromatic.pl: changing `/usr/bin/perl' to `/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/bin/perl'
  2606. patch-shebang: ./test/cansmiles_shuffle.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2607. patch-shebang: ./test/cml.sh: changing `/bin/bash' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/bash'
  2608. patch-shebang: ./test/cmltest/cycleformats.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2609. patch-shebang: ./test/cmltest/test.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2610. patch-shebang: ./test/generate.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2611. patch-shebang: ./test/inchi.pl: changing `/usr/bin/perl' to `/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/bin/perl'
  2612. patch-shebang: ./test/inchi2.pl: changing `/usr/bin/perl' to `/gnu/store/dna8kpb00kq176rz8x69yy4j33my2q55-perl-5.28.0/bin/perl'
  2613. patch-shebang: ./test/test-set.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2614. patch-shebang: ./test/test_depiction.sh: changing `/bin/sh' to `/gnu/store/q19l04vd2za80mk1845pz7r8cz29qk43-bash-minimal-4.4.23/bin/sh'
  2615. phase `patch-source-shebangs' succeeded after 0.2 seconds
  2616. starting phase `configure'
  2617. source directory: "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1" (relative from build: "../openbabel-2.4.1")
  2618. build directory: "/tmp/guix-build-openbabel-2.4.1.drv-0/build"
  2619. running 'cmake' with arguments ("../openbabel-2.4.1" "-DCMAKE_BUILD_TYPE=RelWithDebInfo" "-DCMAKE_INSTALL_PREFIX=/gnu/store/19fl21cjxy3w27jq39qgmf53wb4jk8ax-openbabel-2.4.1" "-DCMAKE_INSTALL_LIBDIR=lib" "-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE" "-DCMAKE_INSTALL_RPATH=/gnu/store/19fl21cjxy3w27jq39qgmf53wb4jk8ax-openbabel-2.4.1/lib" "-DCMAKE_VERBOSE_MAKEFILE=ON" "-DOPENBABEL_USE_SYSTEM_INCHI=ON" "-DPYTHON_BINDINGS=ON" "-DRUN_SWIG=ON" "-DINCHI_LIBRARY=/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/lib/inchi/libinchi.so.1" "-DINCHI_INCLUDE_DIR=/gnu/store/5cwhpkzd09p137swlndwbk7zbz4v3adq-inchi-1.05/include/inchi")
  2620. -- The C compiler identification is GNU 5.5.0
  2621. -- The CXX compiler identification is GNU 5.5.0
  2622. -- Check for working C compiler: /gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/bin/gcc
  2623. -- Check for working C compiler: /gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/bin/gcc -- works
  2624. -- Detecting C compiler ABI info
  2625. -- Detecting C compiler ABI info - done
  2626. -- Detecting C compile features
  2627. -- Detecting C compile features - done
  2628. -- Check for working CXX compiler: /gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/bin/c++
  2629. -- Check for working CXX compiler: /gnu/store/n2p1zs14y89lwkg9da68y12pc10c6sw9-gcc-5.5.0/bin/c++ -- works
  2630. -- Detecting CXX compiler ABI info
  2631. -- Detecting CXX compiler ABI info - done
  2632. -- Detecting CXX compile features
  2633. -- Detecting CXX compile features - done
  2634. CMake Deprecation Warning at CMakeLists.txt:16 (cmake_policy):
  2635.   The OLD behavior for policy CMP0005 will be removed from a future version
  2636.   of CMake.
  2637.  
  2638.   The cmake-policies(7) manual explains that the OLD behaviors of all
  2639.   policies are deprecated and that a policy should be set to OLD only under
  2640.   specific short-term circumstances.  Projects should be ported to the NEW
  2641.   behavior and not rely on setting a policy to OLD.
  2642.  
  2643.  
  2644. CMake Deprecation Warning at CMakeLists.txt:18 (cmake_policy):
  2645.   The OLD behavior for policy CMP0042 will be removed from a future version
  2646.   of CMake.
  2647.  
  2648.   The cmake-policies(7) manual explains that the OLD behaviors of all
  2649.   policies are deprecated and that a policy should be set to OLD only under
  2650.   specific short-term circumstances.  Projects should be ported to the NEW
  2651.   behavior and not rely on setting a policy to OLD.
  2652.  
  2653.  
  2654. -- Found LibXml2: /gnu/store/l2f5m536i38z1403fyxjnrbrfk6d9xqb-libxml2-2.9.8/lib/libxml2.so (found version "2.9.8")
  2655. -- Found ZLIB: /gnu/store/nq4lsyipmfb0q7g26ra45rwwqrh3x8zw-zlib-1.2.11/lib/libz.so (found version "1.2.11")
  2656. -- Could NOT find wxWidgets (missing: wxWidgets_LIBRARIES wxWidgets_INCLUDE_DIRS)
  2657. -- Looking for conio.h
  2658. -- Looking for conio.h - not found
  2659. -- Looking for sys/time.h
  2660. -- Looking for sys/time.h - found
  2661. -- Looking for time.h
  2662. -- Looking for time.h - found
  2663. -- Looking for strings.h
  2664. -- Looking for strings.h - found
  2665. -- Looking for rpc/xdr.h
  2666. -- Looking for rpc/xdr.h - found
  2667. -- Looking for regex.h
  2668. -- Looking for regex.h - found
  2669. -- Looking for C++ include sstream
  2670. -- Looking for C++ include sstream - found
  2671. -- Looking for rint
  2672. -- Looking for rint - not found
  2673. -- Looking for snprintf
  2674. -- Looking for snprintf - found
  2675. -- Looking for sranddev
  2676. -- Looking for sranddev - not found
  2677. -- Looking for strcasecmp
  2678. -- Looking for strcasecmp - found
  2679. -- Looking for strncasecmp
  2680. -- Looking for strncasecmp - found
  2681. -- Looking for dlopen in dl
  2682. -- Looking for dlopen in dl - found
  2683. -- Looking for sys/types.h
  2684. -- Looking for sys/types.h - found
  2685. -- Looking for stdint.h
  2686. -- Looking for stdint.h - found
  2687. -- Looking for stddef.h
  2688. -- Looking for stddef.h - found
  2689. -- Check size of clock_t
  2690. -- Check size of clock_t - done
  2691. -- Performing Test SCANDIR_NEEDS_CONST
  2692. -- Performing Test SCANDIR_NEEDS_CONST - Failed
  2693. -- Performing Test HAVE_GCC_VISIBILITY
  2694. -- Performing Test HAVE_GCC_VISIBILITY - Success
  2695. -- Checking available shared pointer...
  2696. -- Performing Test HAVE_STD_SHARED_PTR
  2697. -- Performing Test HAVE_STD_SHARED_PTR - Failed
  2698. -- Performing Test HAVE_STD_TR1_SHARED_PTR
  2699. -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed
  2700. -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER
  2701. -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success
  2702. -- Use std::tr1::shared_ptr in tr1/memory
  2703. -- Found Eigen3: /gnu/store/kd4byfi7fyck8i0qy298ghrr0ig8cxay-eigen-3.3.5/include/eigen3 (Required is at least version "2.91.0")
  2704. -- Found PkgConfig: /gnu/store/xyiyf12w4i7zf5g5b4ah0bi1mmd6i8xa-pkg-config-0.29.2/bin/pkg-config (found version "0.29.2")
  2705. -- Checking for module 'cairo'
  2706. --   No package 'cairo' found
  2707. -- Could NOT find Cairo (missing: CAIRO_LIBRARIES CAIRO_INCLUDE_DIRS)
  2708. -- Could NOT find Cairo. PNG output will NOT be supported.
  2709. -- Looking for getopt
  2710. -- Looking for getopt - found
  2711. -- Attempting to build the GUI
  2712. --    wxWidgets not found => GUI will not be built
  2713. -- Found PythonInterp: /gnu/store/r68bi4640vm0s7zsgyk7shsag8ibl3nc-python-wrapper-3.7.0/bin/python (found version "3.7")
  2714. -- Could NOT find SWIG (missing: SWIG_EXECUTABLE SWIG_DIR)
  2715. -- Could NOT find SWIG (missing: SWIG_EXECUTABLE SWIG_DIR) (Required is at least version "2.0")
  2716. -- SWIG 2.0 NOT found
  2717. -- Configuring done
  2718. -- Generating done
  2719. CMake Warning:
  2720.   Manually-specified variables were not used by the project:
  2721.  
  2722.     CMAKE_INSTALL_LIBDIR
  2723.  
  2724.  
  2725. -- Build files have been written to: /tmp/guix-build-openbabel-2.4.1.drv-0/build
  2726. phase `configure' succeeded after 4.0 seconds
  2727. starting phase `patch-generated-file-shebangs'
  2728. phase `patch-generated-file-shebangs' succeeded after 0.1 seconds
  2729.  
  2730. BUILD PHASE CUT
  2731.  
  2732. starting phase `check'
  2733. Running tests...
  2734. /gnu/store/a97p7wsm6y2g3qixx6hl9lzl2g0m3xpb-cmake-3.13.1/bin/ctest --force-new-ctest-process
  2735. Test project /tmp/guix-build-openbabel-2.4.1.drv-0/build
  2736.         Start   1: test_align_1
  2737.   1/160 Test   #1: test_align_1 .....................   Passed    0.00 sec
  2738.         Start   2: test_align_2
  2739.   2/160 Test   #2: test_align_2 .....................   Passed    0.00 sec
  2740.         Start   3: test_align_3
  2741.   3/160 Test   #3: test_align_3 .....................   Passed    0.00 sec
  2742.         Start   4: test_align_4
  2743.   4/160 Test   #4: test_align_4 .....................   Passed    0.02 sec
  2744.         Start   5: test_align_5
  2745.   5/160 Test   #5: test_align_5 .....................   Passed    0.02 sec
  2746.         Start   6: test_automorphism_1
  2747.   6/160 Test   #6: test_automorphism_1 ..............   Passed    0.01 sec
  2748.         Start   7: test_automorphism_2
  2749.   7/160 Test   #7: test_automorphism_2 ..............   Passed    0.01 sec
  2750.         Start   8: test_automorphism_3
  2751.   8/160 Test   #8: test_automorphism_3 ..............   Passed    0.01 sec
  2752.         Start   9: test_automorphism_4
  2753.   9/160 Test   #9: test_automorphism_4 ..............   Passed    0.01 sec
  2754.         Start  10: test_automorphism_5
  2755.  10/160 Test  #10: test_automorphism_5 ..............   Passed    0.02 sec
  2756.         Start  11: test_automorphism_6
  2757.  11/160 Test  #11: test_automorphism_6 ..............   Passed    0.01 sec
  2758.         Start  12: test_automorphism_7
  2759.  12/160 Test  #12: test_automorphism_7 ..............   Passed    0.02 sec
  2760.         Start  13: test_automorphism_8
  2761.  13/160 Test  #13: test_automorphism_8 ..............   Passed    0.01 sec
  2762.         Start  14: test_automorphism_9
  2763.  14/160 Test  #14: test_automorphism_9 ..............   Passed    0.02 sec
  2764.         Start  15: test_automorphism_10
  2765.  15/160 Test  #15: test_automorphism_10 .............   Passed    0.01 sec
  2766.         Start  16: test_builder_1
  2767.  16/160 Test  #16: test_builder_1 ...................   Passed    2.12 sec
  2768.         Start  17: test_builder_2
  2769.  17/160 Test  #17: test_builder_2 ...................   Passed    0.25 sec
  2770.         Start  18: test_builder_3
  2771.  18/160 Test  #18: test_builder_3 ...................   Passed    0.09 sec
  2772.         Start  19: test_builder_4
  2773.  19/160 Test  #19: test_builder_4 ...................   Passed    0.09 sec
  2774.         Start  20: test_builder_5
  2775.  20/160 Test  #20: test_builder_5 ...................   Passed    0.07 sec
  2776.         Start  21: test_canonconsistent_1
  2777.  21/160 Test  #21: test_canonconsistent_1 ...........   Passed    0.12 sec
  2778.         Start  22: test_canonconsistent_2
  2779.  22/160 Test  #22: test_canonconsistent_2 ...........   Passed    0.02 sec
  2780.         Start  23: test_canonconsistent_3
  2781.  23/160 Test  #23: test_canonconsistent_3 ...........   Passed    0.03 sec
  2782.         Start  24: test_canonstable_1
  2783.  24/160 Test  #24: test_canonstable_1 ...............   Passed    5.23 sec
  2784.         Start  25: test_carspacegroup_1
  2785.  25/160 Test  #25: test_carspacegroup_1 .............   Passed    0.02 sec
  2786.         Start  26: test_carspacegroup_2
  2787.  26/160 Test  #26: test_carspacegroup_2 .............   Passed    0.17 sec
  2788.         Start  27: test_carspacegroup_3
  2789.  27/160 Test  #27: test_carspacegroup_3 .............   Passed    0.17 sec
  2790.         Start  28: test_carspacegroup_4
  2791.  28/160 Test  #28: test_carspacegroup_4 .............   Passed    0.17 sec
  2792.         Start  29: test_cifspacegroup_1
  2793.  29/160 Test  #29: test_cifspacegroup_1 .............   Passed    0.17 sec
  2794.         Start  30: test_cifspacegroup_2
  2795.  30/160 Test  #30: test_cifspacegroup_2 .............   Passed    0.17 sec
  2796.         Start  31: test_cifspacegroup_3
  2797.  31/160 Test  #31: test_cifspacegroup_3 .............   Passed    0.00 sec
  2798.         Start  32: test_cifspacegroup_4
  2799.  32/160 Test  #32: test_cifspacegroup_4 .............   Passed    0.18 sec
  2800.         Start  33: test_cistrans_1
  2801.  33/160 Test  #33: test_cistrans_1 ..................   Passed    0.00 sec
  2802.         Start  34: test_cistrans_2
  2803.  34/160 Test  #34: test_cistrans_2 ..................   Passed    0.00 sec
  2804.         Start  35: test_cistrans_3
  2805.  35/160 Test  #35: test_cistrans_3 ..................   Passed    0.00 sec
  2806.         Start  36: test_cistrans_4
  2807.  36/160 Test  #36: test_cistrans_4 ..................   Passed    0.00 sec
  2808.         Start  37: test_cistrans_5
  2809.  37/160 Test  #37: test_cistrans_5 ..................   Passed    0.00 sec
  2810.         Start  38: test_cistrans_6
  2811.  38/160 Test  #38: test_cistrans_6 ..................   Passed    0.01 sec
  2812.         Start  39: test_cistrans_7
  2813.  39/160 Test  #39: test_cistrans_7 ..................   Passed    0.01 sec
  2814.         Start  40: test_cistrans_8
  2815.  40/160 Test  #40: test_cistrans_8 ..................   Passed    0.01 sec
  2816.         Start  41: test_cistrans_9
  2817.  41/160 Test  #41: test_cistrans_9 ..................   Passed    0.01 sec
  2818.         Start  42: test_graphsym_1
  2819.  42/160 Test  #42: test_graphsym_1 ..................   Passed    0.02 sec
  2820.         Start  43: test_graphsym_2
  2821.  43/160 Test  #43: test_graphsym_2 ..................   Passed    0.02 sec
  2822.         Start  44: test_graphsym_3
  2823.  44/160 Test  #44: test_graphsym_3 ..................   Passed    0.02 sec
  2824.         Start  45: test_graphsym_4
  2825.  45/160 Test  #45: test_graphsym_4 ..................   Passed    0.02 sec
  2826.         Start  46: test_graphsym_5
  2827.  46/160 Test  #46: test_graphsym_5 ..................   Passed    0.02 sec
  2828.         Start  47: test_gzip_1
  2829.  47/160 Test  #47: test_gzip_1 ......................   Passed    0.11 sec
  2830.         Start  48: test_implicitH_1
  2831.  48/160 Test  #48: test_implicitH_1 .................   Passed    0.02 sec
  2832.         Start  49: test_lssr_1
  2833.  49/160 Test  #49: test_lssr_1 ......................   Passed    0.05 sec
  2834.         Start  50: test_lssr_2
  2835.  50/160 Test  #50: test_lssr_2 ......................   Passed    1.36 sec
  2836.         Start  51: test_lssr_3
  2837.  51/160 Test  #51: test_lssr_3 ......................   Passed    0.43 sec
  2838.         Start  52: test_lssr_4
  2839.  52/160 Test  #52: test_lssr_4 ......................   Passed    0.42 sec
  2840.         Start  53: test_lssr_5
  2841.  53/160 Test  #53: test_lssr_5 ......................   Passed    0.02 sec
  2842.         Start  54: test_isomorphism_1
  2843.  54/160 Test  #54: test_isomorphism_1 ...............   Passed    0.02 sec
  2844.         Start  55: test_isomorphism_2
  2845.  55/160 Test  #55: test_isomorphism_2 ...............   Passed    0.01 sec
  2846.         Start  56: test_isomorphism_3
  2847.  56/160 Test  #56: test_isomorphism_3 ...............   Passed    0.01 sec
  2848.         Start  57: test_isomorphism_4
  2849.  57/160 Test  #57: test_isomorphism_4 ...............   Passed    0.01 sec
  2850.         Start  58: test_isomorphism_5
  2851.  58/160 Test  #58: test_isomorphism_5 ...............   Passed    0.02 sec
  2852.         Start  59: test_isomorphism_6
  2853.  59/160 Test  #59: test_isomorphism_6 ...............   Passed    0.01 sec
  2854.         Start  60: test_isomorphism_7
  2855.  60/160 Test  #60: test_isomorphism_7 ...............   Passed    0.01 sec
  2856.         Start  61: test_isomorphism_8
  2857.  61/160 Test  #61: test_isomorphism_8 ...............   Passed    0.01 sec
  2858.         Start  62: test_multicml_1
  2859.  62/160 Test  #62: test_multicml_1 ..................   Passed    0.02 sec
  2860.         Start  63: test_regressions_1
  2861.  63/160 Test  #63: test_regressions_1 ...............   Passed    0.02 sec
  2862.         Start  64: test_regressions_221
  2863.  64/160 Test  #64: test_regressions_221 .............   Passed    0.02 sec
  2864.         Start  65: test_regressions_222
  2865.  65/160 Test  #65: test_regressions_222 .............   Passed    0.01 sec
  2866.         Start  66: test_regressions_223
  2867.  66/160 Test  #66: test_regressions_223 .............   Passed    0.01 sec
  2868.         Start  67: test_regressions_224
  2869.  67/160 Test  #67: test_regressions_224 .............   Passed    0.02 sec
  2870.         Start  68: test_rotor_1
  2871.  68/160 Test  #68: test_rotor_1 .....................   Passed    0.00 sec
  2872.         Start  69: test_rotor_2
  2873.  69/160 Test  #69: test_rotor_2 .....................   Passed    0.01 sec
  2874.         Start  70: test_rotor_3
  2875.  70/160 Test  #70: test_rotor_3 .....................   Passed    0.01 sec
  2876.         Start  71: test_rotor_4
  2877.  71/160 Test  #71: test_rotor_4 .....................   Passed    0.02 sec
  2878.         Start  72: test_shuffle_1
  2879.  72/160 Test  #72: test_shuffle_1 ...................   Passed    0.23 sec
  2880.         Start  73: test_shuffle_2
  2881.  73/160 Test  #73: test_shuffle_2 ...................   Passed    0.34 sec
  2882.         Start  74: test_shuffle_3
  2883.  74/160 Test  #74: test_shuffle_3 ...................   Passed    0.10 sec
  2884.         Start  75: test_shuffle_4
  2885.  75/160 Test  #75: test_shuffle_4 ...................   Passed    0.03 sec
  2886.         Start  76: test_shuffle_5
  2887.  76/160 Test  #76: test_shuffle_5 ...................   Passed    0.11 sec
  2888.         Start  77: test_smiles_1
  2889.  77/160 Test  #77: test_smiles_1 ....................   Passed    0.02 sec
  2890.         Start  78: test_smiles_2
  2891.  78/160 Test  #78: test_smiles_2 ....................   Passed    0.02 sec
  2892.         Start  79: test_smiles_3
  2893.  79/160 Test  #79: test_smiles_3 ....................   Passed    0.02 sec
  2894.         Start  80: test_spectrophore_1
  2895.  80/160 Test  #80: test_spectrophore_1 ..............   Passed    0.36 sec
  2896.         Start  81: test_spectrophore_2
  2897.  81/160 Test  #81: test_spectrophore_2 ..............   Passed    0.02 sec
  2898.         Start  82: test_spectrophore_3
  2899.  82/160 Test  #82: test_spectrophore_3 ..............   Passed    0.02 sec
  2900.         Start  83: test_spectrophore_4
  2901.  83/160 Test  #83: test_spectrophore_4 ..............   Passed    0.02 sec
  2902.         Start  84: test_spectrophore_5
  2903.  84/160 Test  #84: test_spectrophore_5 ..............   Passed    0.02 sec
  2904.         Start  85: test_squareplanar_1
  2905.  85/160 Test  #85: test_squareplanar_1 ..............   Passed    0.00 sec
  2906.         Start  86: test_squareplanar_2
  2907.  86/160 Test  #86: test_squareplanar_2 ..............   Passed    0.00 sec
  2908.         Start  87: test_squareplanar_3
  2909.  87/160 Test  #87: test_squareplanar_3 ..............   Passed    0.00 sec
  2910.         Start  88: test_squareplanar_4
  2911.  88/160 Test  #88: test_squareplanar_4 ..............   Passed    0.00 sec
  2912.         Start  89: test_squareplanar_5
  2913.  89/160 Test  #89: test_squareplanar_5 ..............   Passed    0.00 sec
  2914.         Start  90: test_stereo_1
  2915.  90/160 Test  #90: test_stereo_1 ....................   Passed    0.00 sec
  2916.         Start  91: test_stereo_2
  2917.  91/160 Test  #91: test_stereo_2 ....................   Passed    0.00 sec
  2918.         Start  92: test_stereo_3
  2919.  92/160 Test  #92: test_stereo_3 ....................   Passed    0.00 sec
  2920.         Start  93: test_stereo_4
  2921.  93/160 Test  #93: test_stereo_4 ....................   Passed    0.00 sec
  2922.         Start  94: test_stereo_5
  2923.  94/160 Test  #94: test_stereo_5 ....................   Passed    0.00 sec
  2924.         Start  95: test_stereo_6
  2925.  95/160 Test  #95: test_stereo_6 ....................   Passed    0.11 sec
  2926.         Start  96: test_stereoperception_1
  2927.  96/160 Test  #96: test_stereoperception_1 ..........   Passed    0.02 sec
  2928.         Start  97: test_stereoperception_2
  2929.  97/160 Test  #97: test_stereoperception_2 ..........   Passed    0.02 sec
  2930.         Start  98: test_stereoperception_3
  2931.  98/160 Test  #98: test_stereoperception_3 ..........   Passed    0.02 sec
  2932.         Start  99: test_stereoperception_4
  2933.  99/160 Test  #99: test_stereoperception_4 ..........   Passed    0.01 sec
  2934.         Start 100: test_tautomer_1
  2935. 100/160 Test #100: test_tautomer_1 ..................   Passed    0.01 sec
  2936.         Start 101: test_tautomer_2
  2937. 101/160 Test #101: test_tautomer_2 ..................   Passed    0.02 sec
  2938.         Start 102: test_tetrahedral_1
  2939. 102/160 Test #102: test_tetrahedral_1 ...............   Passed    0.00 sec
  2940.         Start 103: test_tetrahedral_2
  2941. 103/160 Test #103: test_tetrahedral_2 ...............   Passed    0.00 sec
  2942.         Start 104: test_tetrahedral_3
  2943. 104/160 Test #104: test_tetrahedral_3 ...............   Passed    0.00 sec
  2944.         Start 105: test_tetrahedral_4
  2945. 105/160 Test #105: test_tetrahedral_4 ...............   Passed    0.00 sec
  2946.         Start 106: test_tetrahedral_5
  2947. 106/160 Test #106: test_tetrahedral_5 ...............   Passed    0.00 sec
  2948.         Start 107: test_tetranonplanar_1
  2949. 107/160 Test #107: test_tetranonplanar_1 ............   Passed    0.00 sec
  2950.         Start 108: test_tetraplanar_1
  2951. 108/160 Test #108: test_tetraplanar_1 ...............   Passed    0.00 sec
  2952.         Start 109: test_uniqueid_1
  2953. 109/160 Test #109: test_uniqueid_1 ..................   Passed    0.00 sec
  2954.         Start 110: test_uniqueid_2
  2955. 110/160 Test #110: test_uniqueid_2 ..................   Passed    0.00 sec
  2956.         Start 111: test_aromatest_1
  2957. 111/160 Test #111: test_aromatest_1 .................   Passed    0.02 sec
  2958.         Start 112: test_atom_1
  2959. 112/160 Test #112: test_atom_1 ......................   Passed    0.00 sec
  2960.         Start 113: test_atom_2
  2961. 113/160 Test #113: test_atom_2 ......................   Passed    0.00 sec
  2962.         Start 114: test_atom_3
  2963. 114/160 Test #114: test_atom_3 ......................   Passed    0.00 sec
  2964.         Start 115: test_atom_4
  2965. 115/160 Test #115: test_atom_4 ......................   Passed    0.00 sec
  2966.         Start 116: test_bond_1
  2967. 116/160 Test #116: test_bond_1 ......................   Passed    0.00 sec
  2968.         Start 117: test_cansmi_1
  2969. 117/160 Test #117: test_cansmi_1 ....................   Passed    0.48 sec
  2970.         Start 118: test_charge_mmff94_1
  2971. 118/160 Test #118: test_charge_mmff94_1 .............   Passed    0.09 sec
  2972.         Start 119: test_charge_gasteiger_1
  2973. 119/160 Test #119: test_charge_gasteiger_1 ..........   Passed    0.04 sec
  2974.         Start 120: test_conversion_1
  2975. 120/160 Test #120: test_conversion_1 ................   Passed    0.01 sec
  2976.         Start 121: test_datatest_1
  2977. 121/160 Test #121: test_datatest_1 ..................   Passed    0.00 sec
  2978.         Start 122: test_ffgaff_1
  2979. 122/160 Test #122: test_ffgaff_1 ....................   Passed    0.45 sec
  2980.         Start 123: test_ffghemical_1
  2981. 123/160 Test #123: test_ffghemical_1 ................   Passed    1.01 sec
  2982.         Start 124: test_ffmmff94_1
  2983. 124/160 Test #124: test_ffmmff94_1 ..................   Passed    0.50 sec
  2984.         Start 125: test_ffmmff94_2
  2985. 125/160 Test #125: test_ffmmff94_2 ..................   Passed    0.07 sec
  2986.         Start 126: test_ffuff_1
  2987. 126/160 Test #126: test_ffuff_1 .....................   Passed    0.37 sec
  2988.         Start 127: test_formalcharge_1
  2989. 127/160 Test #127: test_formalcharge_1 ..............   Passed    0.07 sec
  2990.         Start 128: test_format_1
  2991. 128/160 Test #128: test_format_1 ....................   Passed    0.01 sec
  2992.         Start 129: test_formula_1
  2993. 129/160 Test #129: test_formula_1 ...................   Passed    0.07 sec
  2994.         Start 130: test_internalcoord_1
  2995. 130/160 Test #130: test_internalcoord_1 .............   Passed    0.00 sec
  2996.         Start 131: test_invalidsmarts_1
  2997. 131/160 Test #131: test_invalidsmarts_1 .............   Passed    0.00 sec
  2998.         Start 132: test_invalidsmiles_1
  2999. 132/160 Test #132: test_invalidsmiles_1 .............   Passed    0.00 sec
  3000.         Start 133: test_iterators_1
  3001. 133/160 Test #133: test_iterators_1 .................   Passed    0.07 sec
  3002.         Start 134: test_logp_psa_1
  3003. 134/160 Test #134: test_logp_psa_1 ..................   Passed    0.02 sec
  3004.         Start 135: test_math_1
  3005. 135/160 Test #135: test_math_1 ......................   Passed    0.02 sec
  3006.         Start 136: test_math_2
  3007. 136/160 Test #136: test_math_2 ......................   Passed    0.01 sec
  3008.         Start 137: test_math_3
  3009. 137/160 Test #137: test_math_3 ......................   Passed    0.00 sec
  3010.         Start 138: test_math_4
  3011. 138/160 Test #138: test_math_4 ......................   Passed    0.01 sec
  3012.         Start 139: test_mol_1
  3013. 139/160 Test #139: test_mol_1 .......................   Passed    0.02 sec
  3014.         Start 140: test_phmodel_1
  3015. 140/160 Test #140: test_phmodel_1 ...................   Passed    0.02 sec
  3016.         Start 141: test_residue_1
  3017. 141/160 Test #141: test_residue_1 ...................   Passed    0.02 sec
  3018.         Start 142: test_ringtest_1
  3019. 142/160 Test #142: test_ringtest_1 ..................   Passed    0.07 sec
  3020.         Start 143: test_smartstest_1
  3021. 143/160 Test #143: test_smartstest_1 ................   Passed    0.11 sec
  3022.         Start 144: test_smartsparse_1
  3023. 144/160 Test #144: test_smartsparse_1 ...............   Passed    0.00 sec
  3024.         Start 145: test_smilesmatch_1
  3025. 145/160 Test #145: test_smilesmatch_1 ...............   Passed    0.44 sec
  3026.         Start 146: test_unitcell_1
  3027. 146/160 Test #146: test_unitcell_1 ..................   Passed    0.00 sec
  3028.         Start 147: test_cmlreadfile_1
  3029. 147/160 Test #147: test_cmlreadfile_1 ...............   Passed    0.01 sec
  3030.         Start 148: inchiSamples.sdf_Test
  3031. 148/160 Test #148: inchiSamples.sdf_Test ............   Passed    0.07 sec
  3032.         Start 149: inchiSamplesTechMan.sdf_Test
  3033. 149/160 Test #149: inchiSamplesTechMan.sdf_Test .....   Passed    0.04 sec
  3034.         Start 150: inchiSteffen_PubChem.smi_Test
  3035. 150/160 Test #150: inchiSteffen_PubChem.smi_Test ....   Passed    0.05 sec
  3036.         Start 151: pytest_babel
  3037. 151/160 Test #151: pytest_babel .....................   Passed    0.06 sec
  3038.         Start 152: pytest_sym
  3039. 152/160 Test #152: pytest_sym .......................   Passed    2.31 sec
  3040.         Start 153: pytest_smartssym
  3041. 153/160 Test #153: pytest_smartssym .................   Passed    0.61 sec
  3042.         Start 154: pytest_fastsearch
  3043. 154/160 Test #154: pytest_fastsearch ................   Passed    0.09 sec
  3044.         Start 155: pytest_unique
  3045. 155/160 Test #155: pytest_unique ....................   Passed    0.20 sec
  3046.         Start 156: pytest_kekule
  3047. 156/160 Test #156: pytest_kekule ....................   Passed    0.35 sec
  3048.         Start 157: pytest_pdbformat
  3049. 157/160 Test #157: pytest_pdbformat .................***Failed    0.02 sec
  3050. /tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/scripts/python:/tmp/guix-build-openbabel-2.4.1.drv-0/build/lib
  3051.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/testpdbformat.py", line 32
  3052.     self.entryPDBwithInsertioncodes="""ATOM    406  N   VAL L  29      58.041  17.797  48.254  1.00  0.00           N  
  3053.                                                                                                                       ^
  3054. TabError: inconsistent use of tabs and spaces in indentation
  3055.  
  3056. CMake Error at pytest_pdbformat.cmake:20 (MESSAGE):
  3057.   1
  3058.  
  3059.  
  3060.  
  3061.         Start 158: pybindtest_bindings
  3062. 158/160 Test #158: pybindtest_bindings ..............***Failed  Error regular expression found in output. Regex=[FAIL]  0.11 sec
  3063. /tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/scripts/python:/tmp/guix-build-openbabel-2.4.1.drv-0/build/lib
  3064. FF
  3065. ======================================================================
  3066. FAIL: testDummy (__main__.PybelWrapper)
  3067. ----------------------------------------------------------------------
  3068. Traceback (most recent call last):
  3069.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/testbindings.py", line 41, in setUp
  3070.     self.assertTrue(ob is not None, "Failed to import the openbabel module")
  3071. AssertionError: False is not true : Failed to import the openbabel module
  3072.  
  3073. ======================================================================
  3074. FAIL: testSimple (__main__.TestPythonBindings)
  3075. ----------------------------------------------------------------------
  3076. Traceback (most recent call last):
  3077.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/testbindings.py", line 41, in setUp
  3078.     self.assertTrue(ob is not None, "Failed to import the openbabel module")
  3079. AssertionError: False is not true : Failed to import the openbabel module
  3080.  
  3081. ----------------------------------------------------------------------
  3082. Ran 2 tests in 0.000s
  3083.  
  3084. FAILED (failures=2)
  3085.  
  3086. CMake Error at pybindtest_bindings.cmake:20 (MESSAGE):
  3087.   1
  3088.  
  3089.  
  3090.  
  3091.         Start 159: pybindtest__pybel
  3092. 159/160 Test #159: pybindtest__pybel ................***Failed    0.06 sec
  3093. /tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/scripts/python:/tmp/guix-build-openbabel-2.4.1.drv-0/build/lib
  3094. Traceback (most recent call last):
  3095.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/test_pybel.py", line 22, in <module>
  3096.     import testpybel
  3097.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/../scripts/python/examples/testpybel.py", line 419, in <module>
  3098.     class TestRDKit(TestToolkit):
  3099.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/../scripts/python/examples/testpybel.py", line 420, in TestRDKit
  3100.     toolkit = rdkit
  3101. NameError: name 'rdkit' is not defined
  3102.  
  3103. CMake Error at pybindtest__pybel.cmake:20 (MESSAGE):
  3104.   1
  3105.  
  3106.  
  3107.  
  3108.         Start 160: pybindtest_example
  3109. 160/160 Test #160: pybindtest_example ...............***Failed  Error regular expression found in output. Regex=[FAIL]  0.06 sec
  3110. /tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/scripts/python:/tmp/guix-build-openbabel-2.4.1.drv-0/build/lib
  3111. FF
  3112. ======================================================================
  3113. FAIL: testDummy (__main__.ExamplePybelTest)
  3114. ----------------------------------------------------------------------
  3115. Traceback (most recent call last):
  3116.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/testbindings.py", line 41, in setUp
  3117.     self.assertTrue(ob is not None, "Failed to import the openbabel module")
  3118. AssertionError: False is not true : Failed to import the openbabel module
  3119.  
  3120. ======================================================================
  3121. FAIL: testNumberOfAtoms (__main__.ExamplePybelTest)
  3122. ----------------------------------------------------------------------
  3123. Traceback (most recent call last):
  3124.   File "/tmp/guix-build-openbabel-2.4.1.drv-0/openbabel-2.4.1/test/testbindings.py", line 41, in setUp
  3125.     self.assertTrue(ob is not None, "Failed to import the openbabel module")
  3126. AssertionError: False is not true : Failed to import the openbabel module
  3127.  
  3128. ----------------------------------------------------------------------
  3129. Ran 2 tests in 0.000s
  3130.  
  3131. FAILED (failures=2)
  3132.  
  3133.  
  3134.  
  3135. 98% tests passed, 4 tests failed out of 160
  3136.  
  3137. Total Test time (real) =  21.95 sec
  3138.  
  3139. The following tests FAILED:
  3140.     157 - pytest_pdbformat (Failed)
  3141.     158 - pybindtest_bindings (Failed)
  3142.     159 - pybindtest__pybel (Failed)
  3143.     160 - pybindtest_example (Failed)
  3144. Errors while running CTest
  3145. make: *** [Makefile:133: test] Error 8
  3146.  
  3147. Test suite failed, dumping logs.
  3148. Backtrace:
  3149.            4 (primitive-load "/gnu/store/mwbn1ryggk15krw9ps4hlw0knwc…")
  3150. In ice-9/eval.scm:
  3151.    191:35  3 (_ _)
  3152. In srfi/srfi-1.scm:
  3153.    863:16  2 (every1 #<procedure 6d86c0 at /gnu/store/6bwkbm3a80v0x…> …)
  3154. In /gnu/store/6bwkbm3a80v0xab5qsicij7bjvmn5yna-module-import/guix/build/gnu-build-system.scm:
  3155.    799:28  1 (_ _)
  3156.     369:6  0 (check #:target _ #:make-flags _ #:tests? _ # _ # _ # _)
  3157.  
  3158. /gnu/store/6bwkbm3a80v0xab5qsicij7bjvmn5yna-module-import/guix/build/gnu-build-system.scm:369:6: In procedure check:
  3159. Throw to key `srfi-34' with args `(#<condition &invoke-error [program: "make" arguments: ("test") exit-status: 2 term-signal: #f stop-signal: #f] 491fc0>)'.
RAW Paste Data
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