Re: [Open Babel] split multi-molecule structure into single-molecules

2021-08-28 Thread Noel O'Boyle
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 identif

[Open Babel] split multi-molecule structure into single-molecules

2021-08-27 Thread Jan Hummel via OpenBabel-discuss
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-