def MCS_NN_search(sdf_file):
sess_dir = split(sdf_file)[0]
mol = SDMolSupplier(sdf_file, removeHs=True)[0]
candidate_ids = literal_eval(mol.GetPropsAsDict()['NN'])
candidate_mols = [SDMolSupplier(join(sess_dir, '%d.sdf'%id), removeHs=True)[0]
for id in candidate_ids]
MCSs, MCS_matches, NN_mols, NN_MCS_matches = get_MCSs([mol], candidate_mols)
mol_img = draw_base64(mol, highlightAtoms=MCS_matches[0])
nn_img = draw_base64(NN_mols[0], highlightAtoms=NN_MCS_matches[0])
return mol_img, nn_img
def get_properties(sdf_file):
mol = SDMolSupplier(sdf_file, removeHs=True)[0]
return mol.GetPropsAsDict()
def get_NN_id(sdf_file):
mol = SDMolSupplier(sdf_file, removeHs=True)[0]
return literal_eval(mol.GetPropsAsDict()['NN'])[0]
