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- vector<OBMol> molecules;
- OBMol mol;
- while (!feof(f)) {
- fscanf(f, "%c %c", &type, &comment);
- if (type == comment)
- continue;
- //molecule title and its frequency
- if (type == 't') {
- fscanf(f, "%256s %d\n", buffer, &frequency );
- m.SetTitle(buffer);
- }
- //molecule nodes and edges
- while (!feof(f)) {
- fscanf(f, "%c", &type);
- if (type == 'v' || type == 'V') {
- fscanf(f, "%d %256s\n", &v1, buffer);
- m.NewAtom(v1);
- //set atom type
- m.GetAtomById(v1)->SetType(buffer);
- }
- else if (type == 'u' || type == 'U' ){
- fscanf(f, "%d %d %d\n", &v1, &v2, &order);
- m.AddBond(v1+1, v2+1, order);
- POS = ftell(f);
- }
- else if(type == 't') {
- //go back one line to get new molecule header
- fseek(f, POS, SEEK_SET);
- molecules.push_back(m);
- break;
- }
- }
- m.Clear();
- }
- }
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