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
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: rdkit-discuss@lists.sourceforge.n
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 algorithm at
> the UK QSAR meeting
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
ArgumentParser(prog='conda'
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 is
+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 incorporate the open source mae
>> parser code i
[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 routines already present in the
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,
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