[Rdkit-discuss] Re: conda / Windows update to 2016.09 release gives error

I've also encountered this problem with the 2016.09.2 windows packages on the rdkit conda channel. It looks like somehow the RDConfig patch in the conda recipe hasn't been applied properly in the published packages. The original lines in the rdkit are:     condaDir += ['share', 'RDKit']    

Re: [Rdkit-discuss] minGW fails to build rdkit

Paolo, Could you please let me know the version of your minGW and how you got or built boost with minGW. I kept getting errors like "duplicate section" with different size. Thanks. Yingfeng On Tue, Dec 20, 2016 at 10:13 AM, Yingfeng Wang wrote: > Paolo, > > Thanks. I

[Rdkit-discuss] Bug in AllChem.EmbedMultipleConfs pruning?

Hi, I am using AllChem.EmbedMultipleConfs to generate conformers. I noticed that conformers in the result set are very similar to each other. I wrote a test script to calculate RMS for the conformers and may have found a bug. Looks like AllChem.EmbedMultipleConfs is calculating RMS using all