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- from rdkit import Chem
- from rdkit.Chem import Draw
- from rdkit.Chem.Draw import IPythonConsole
- import string
- filename_smiles = "/Users/jan/Desktop/diels_alder.smiles"
- molecules = []
- names = []
- with open(filename_smiles, "r") as file:
- for line in file:
- if len(line.split()) == 4:
- name, smiles, energy, filenames = line.split()
- name = name + " " + energy
- else:
- name, smiles = line.split()
- smiles = string.replace(smiles,".[H][H]","",3)
- mol = Chem.MolFromSmiles(smiles)
- names.append(name)
- molecules.append(mol)
- print len(molecules)
- img = Draw.MolsToGridImage(molecules,molsPerRow=5,legends=[x for x in names],subImgSize=(200,200))
- img
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