Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 124, Issue 10

How about setting up a donation fund on rdkit.org to pay for summer students to document code? For companies that benefited from using RDKit, it is a worthy cause to pay it forward. ___ JW Feng, Ph.D. Denali Therapeutics Inc. 151 Oyster Point Blvd, 2nd Floor, South San Francisco,

Re: [Rdkit-discuss] RDKit and Google Summer of Code 2018

[continuing to dig out from the email pile] On Mon, Jan 15, 2018 at 4:20 PM, Jason Biggs wrote: > >- I've had this on my to-do list for a few months now, implementing >the algorithm described in this paper. I think the force-field energy >minimization

Re: [Rdkit-discuss] RDKit and Google Summer of Code 2018

+1 to the MolVS project as well. cheers marco 2018-01-16 18:19 GMT+01:00 JP : > Joining the fray, +1 for MolVS > > On 16 January 2018 at 16:00, Brian Cole wrote: > >> +1 to the MolVS project as well. >> >> Perhaps an easy bite-size project is to

Re: [Rdkit-discuss] RDKit and Google Summer of Code 2018

A quick one on this as part of me digging out from the pile of email I should have replied to. Cameron's suggestion is a really good one, but unfortunately GSoC is really about coding projects, so it doesn't work here. But we should still talk about ways to improve the docs. I agree that this

[Rdkit-discuss] Installation of rdkit using conda (proxy) failed

Dear All, I've try to install rdkit using conda (anaconda2) with proxy settings. I hack a little the conda python files to have some extra prints to see what is not working: Unfortunately there is an issue: MacBook-Pro:Github GVALMTGG$ conda install -c rdkit rdkit

Re: [Rdkit-discuss] Differences in chirality with BRICS fragmentation

On Wed, Feb 7, 2018 at 4:36 PM, Stephen Pickett wrote: > > > Thanks for taking a look. > > If you want to keep an eye on what's going on, here's the bug: https://github.com/rdkit/rdkit/issues/1734 > FYI, I hope to include a section about how we are using this

Re: [Rdkit-discuss] Differences in chirality with BRICS fragmentation

Hi Greg Thanks for taking a look. FYI, I hope to include a section about how we are using this algorithm at the UK QSAR meeting in Cardiff in April. Stephen From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: 07 February 2018 15:27 To: Stephen Pickett Cc:

Re: [Rdkit-discuss] Differences in chirality with BRICS fragmentation

It's no fair reviving old items on difficult topics like stereochemistry! ;-) This is due to a bug in BRICS.BreakBRICSBonds(): stereochemistry isn't handled correctly. I have to admit that I'm surprised by this: I expected that this code would behave properly, but it clearly doesn't. That's a bug