Re: [Rdkit-discuss] Two nitrogens in a 5 membered ring

to it (and therefore, to satisfy valence requirements, two implicit hydrogens); I'm not horribly surprised that RDKit perceives that as aliphatic. You can see that's what's happening in your second example where the hybridization of atom 4 is 4 (sp3) instead of 3 (sp2). Regards, Bob -- Bob Funchess

[Rdkit-discuss] Difference in Python / C# wrapper versions

significant difference between the two that I can see is that Python has rxn.Initialize() while C# has rxn.initReactantMatchers(). Could this be the cause, and if so what C# method should I be using instead? Thanks in Advance, Bob -- Bob Funchess, Ph.D

Re: [Rdkit-discuss] Difference in Python / C# wrapper versions

good to know that I’m not actually doing something wrong. I’ll look into the workaround you suggest for now. Thanks again, Bob *From:* Greg Landrum [mailto:greg.land...@gmail.com] *Sent:* Thursday, January 01, 2015 11:52 PM *To:* Bob Funchess *Cc:* RDKit Discuss *Subject:* Re: [Rdkit

Re: [Rdkit-discuss] Check for Heavy Isotopes using RdKit

specification, rather than for a specific list. Kind Regards, Bob -- Bob Funchess, Ph.D.Kelaroo, Inc Director of Software Support & Development www.kelaroo.com bfunch...@kelaroo.com (858) 259-756

[Rdkit-discuss] Windows 10 conda build fails

anks, Bob PS the latest version of Anaconda has an more recent version of Python, which causes the boost build to fail utterly. -- Bob Funchess, Ph.D.Kelaroo, Inc Director of Software Support & Development www.kelaroo.com bfunch...@kelaro

Re: [Rdkit-discuss] conda build errors on Windows 10

Hi Greg, A tutorial would be greatly appreciated. Kind Regards, Bob *From:* Greg Landrum [mailto:greg.land...@gmail.com] *Sent:* Friday, May 12, 2017 4:54 AM *To:* Bob Funchess <bfunch...@kelaroo.com> *Cc:* RDKit Discuss <rdkit-discuss@lists.sourceforge.net> *Subject:* Re: [R