def generate_fingerprint(smiles):
if smiles:
compound = Compound(compound_string=smiles, identifier_type='smiles', suppress_hydrogens=True)
fingerprint = compound.get_bitmap_fingerprint()
fp = {x for x in str(fingerprint)[1:-1].split(', ')}
return list(fp)
else:
return []
def generate_fingerprint(smiles, compound_id, main_label, qid):
if smiles:
compound = Compound(compound_string=smiles,
identifier_type='smiles',
suppress_hydrogens=True)
fingerprint = compound.get_bitmap_fingerprint()
fp = {x for x in str(fingerprint)[1:-1].split(', ')}
# if only compound id is set as a label, try to set something more useful
if compound_id in compound_id_fp_map:
sim_item = compound_id_fp_map[compound_id]
if sim_item[1] == compound_id:
sim_item[1] = main_label
else:
compound_id_fp_map.update(
{compound_id: (compound_id, main_label, qid, fp)})
return list(fp)
else:
return []