Hi,
I have a problem with the ring detection using Open Babel 2.4.1. My goal is to know which carbon atoms (or other element) of a molecule belong to a ring structure. So far the method I tried is to grep the label 'TYPE: Car' in .molreport file. Successful case: CC1=CC=CC=C1 The SMILE code is converted into .molreport file, which shows 6 carbon atoms as 'TYPE: Car'. Unsuccessful case: C=C1CCCCC1 Similarly, from SMILE code to get .molreport file, and no carbon atoms are labeled as 'TYPE: Car'. However, this molecule dose have one 6-membered ring structure, which is proved by using 'obprop' function, that 'num_rings 1'. That is also proved by plotting this molecule. name 7.sk.nt.2.smi 2 formula C7H12 mol_weight 96.1702 exact_mass 96.0939 canonical_SMILES C=C1CCCCC1 InChI InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2 num_atoms 19 num_bonds 19 num_residues 0 num_rotors 0 sequence - num_rings 1 logP 2.5067 PSA 0 MR 33.175 $$$$ I have a group of molecules whose ring structure can not be detected, such as C=C1C=CCC=C1, CC1=CC=CCC1, CC1CC=CC=C1 etc. Thank you very much for any help you can offer to this issue. Best, Dai
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