Hi Jan, Please don't use InChIs to store the structure, but rather as an identifier that can be derived from the structure.
The easiest way to split the structure is to split on the dot in a SMILES string. If you have salt forms that you want to retain you'll have to do a bit more work to identify and keep these. Regards, Noel On Fri, 27 Aug 2021, 15:26 Jan Hummel via OpenBabel-discuss, < openbabel-discuss@lists.sourceforge.net> wrote: > Dear OpenBabel team! > > Please consider PubChem Comound with ID 74935604 > https://pubchem.ncbi.nlm.nih.gov/compound/74935604 > > The InChI reads as > > InChI=1S/C21H30O2.C11H16O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)2 > > 1(3,4)23-19(20)13-15;1-2-3-4-5-9-6-10(12)8-11(13)7-9/h11-13,16-17,22H,5-10H2 > ,1-4H3;6-8,12-13H,2-5H2,1H3 > > My problem at hand is that we compiled a database of compounds where some > of > them are actually two molecules as shown in the example above. > Is there any API in OpenBabel to recognize those compounds and even extract > the different parts of a molecule into two separate molecules? > > Any help is welcome. > I appreciate your time and effort! > Best regards, > Jan Hummel > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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