Re: [Rdkit-discuss] SDF and FindMolChiralCenters()
Open-Source Cheminformatics and Machine Learning
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From: Dimitri M. <dm...@bm...> - 2016-09-10 21:40:48
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On 09/10/2016 04:34 PM, David Cosgrove wrote: ... > Also, the atoms in a molecule should have the property _CIPRank set, you > might be able to do something with that. Possibly, but since the non-typo'ed function seems to do the trick, that's good enough for me. Thanks -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu |