[Rdkit-discuss] compiled verion of freeSASA

2017-11-13 Thread Bastian Seifert
Dear RDkitters, regarding the answer of my last question: "The conda builds for linux and the mac should have freeSASA support enabled. At the time we made the release there was a problem building the code on Windows, so that wasn't there yet. You can test that it's there by doing: from rdkit.Ch

[Rdkit-discuss] Definition of basic groups in the Morgan Fingerprints

2017-11-13 Thread Richard Marchese Robinson
Dear RDKit Team, Firstly, thank you for making such a great tool available to the community and for continuing to develop it. I have taken the SMARTS patterns, documented here [http://www.rdkit.org/docs/GettingStartedInPython.html#feature-definitions-used-in-the-morgan-fingerprints], for defin

Re: [Rdkit-discuss] compiled verion of freeSASA

2017-11-13 Thread Greg Landrum
Right you are. Looks like I neglected to update the build scripts there. When I do the 2017.09.2 release (which is happening soon), I will fix this. Thanks for pointing out the oversight. -greg On Mon, Nov 13, 2017 at 2:46 PM, Bastian Seifert < bastian.seif...@external.merckgroup.com> wrote: >