Here are some examples - "original InChI" were created from the original SD file, then a new SD file was created from those and new InChI calculated, called here "InChI". It's a tab-separated table. Thanks for taking time to look at this!
Igor On Mon, Jan 27, 2014 at 10:55 PM, Greg Landrum <[email protected]>wrote: > On Tue, Jan 28, 2014 at 2:49 AM, Igor Filippov > <[email protected]>wrote: > >> I noticed that if I convert mol to inchi and then back to mol in quite a >> few cases >> the stereochemistry information gets lost. Is it something that is >> handled completely by InChI library >> or is RDKit not reading the mols produced from InChI correctly? >> > > It could be problems in the RDKit conversion to or from InChI. The easiest > way to check where the problem is coming from is to see if the InChI itself > has the correct stereochemistry flags. If not, it's the RDKit->InChI > process, otherwise it's InChI->RDKit. > > Feel free to send along some example molecules if you want me to take a > look at them. > > Best, > -greg >
t.tab
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