Re: [Open Babel] Weird regression in chemdraw handling between 2.3.2 and 2.4.90

Absolutely could be a regression but having done a fair bit of work on ChemDraw processing (old poster ) did you confirm it with the same file in both cases? ChemDraw actually stores the expansions (fragments) in th

[Open Babel] Generating .rxn or .rdf files from reaction smiles

Hello there, I'm trying to generate .rxn files and/or a single .rdf file from several reaction smiles which are stored in a csv file. Can someone tell me how there is a way to achieve this via Pybel? Best regards, Markus ___ OpenBabel-discuss mailing li

Re: [Open Babel] obtain bond order from smiles string seems wrong?

I don't know where the problem lies, but that smiles "C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O" cannot possibly generate that picture. I have attached a depiction of the molecule from Open Babel. When I look at the output from your source/target bond order, it definitely matches the d

Re: [Open Babel] obtain bond order from smiles string seems wrong?

Opps sorry, I posted the wrong smi string. It should be: C[C@]1(C2[C@](C3[C@@]([C@H](C(=C)CC3)C(=O)OC)(CC2)C)([C@@H](C(=O)C1)O)C)C >From http://www.chemspider.com/Chemical-Structure.10480549.html Is it because there is a conflicting way in counting the index? One is starting at 0 and another at