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

Hi Greg, It would be great to have a tutorial/ walkthrough on the PostgreSQL :: RDKit implementation. Paolo supplied me with this in the past – awesome extremely helpful thanks, which worked up to a point… I haven’t had time to revisit this. Hope this is useful ! Best, mike

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

Hi Bob, On Thu, May 11, 2017 at 10:31 PM, Bob Funchess wrote: > > > I’m curious as to whether anyone is able to get RDKit to build on Windows > 10 with Visual Studio 2015; I’ve been trying off and on to get this to work > for some time now with no discernable success. > >

[Rdkit-discuss] Differences in chirality with BRICS fragmentation

Hi I have come across a difference in behaviour with the BRICS algorithms depending on how the molecule is fragmented when using non-canonical smiles input. RDKIT 2015_03, Python 2.7.10 BRICSDecompose gives back the starting chirality >>> smi='C1CCOC[C@H]1NC' >>> mol=Chem.MolFromSmiles(smi)

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 *Cc:* RDKit Discuss *Subject:* Re: