On 02/23/2015 06:12 AM, Markus Sitzmann wrote:
> And I am not saying it is perfect, it just provides another
> implementation to double-check things in question. It has the CACTVS
> chemoinformatic toolkit as chemistry backend which I think is
> well-tested.
> On Mon, Feb 23, 2015 at 10:54 AM, JP
On Mon, Feb 23, 2015 at 4:24 PM, Patrick Walters
wrote:
> I agree that there are plenty of implementations of clustering, machine
> learning, etc. It would be better for the RDKit developers to focus on
> cheminformatics. This being said, there are some opportunities for domain
> specific perf
I agree that there are plenty of implementations of clustering, machine
learning, etc. It would be better for the RDKit developers to focus on
cheminformatics. This being said, there are some opportunities for domain
specific performance enhancement. One of the slow steps in many clustering
alg
Well, the http://cactus.nci.nih.gov/chemical/structure/ site is my
baby which I had to leave behind 1 1/2 years ago (I am not with NIH
anymore). Igor who replied in this thread was also involved in some
parts of it. Traffic on this cactus service is between 5 to 10 million
requests per month - so I
Hello,
If interested in clustering in python I can recommend, as usual, sklearn:
http://scikit-learn.org/stable/modules/clustering.html
It's pretty much all you should need. Have fun!
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-02-23 11:43 GMT+01:00 Anthony B
Hi Anthony,
On Sun, Feb 22, 2015 at 11:03 AM, Anthony Bradley
mailto:anthony.brad...@worc.ox.ac.uk>> wrote:
Hi all,
I am currently working with RDKit from the Java API (well jython actually).
As has been discussed most of the documentation for this is found by trawling:
Code/JavaWrappers/gmwra
Hi Anthony,
On Sun, Feb 22, 2015 at 11:03 AM, Anthony Bradley <
anthony.brad...@worc.ox.ac.uk> wrote:
> Hi all,
>
> I am currently working with RDKit from the Java API (well jython actually).
>
> As has been discussed most of the documentation for this is found by
> trawling:
>
> Code/JavaWrapper
Ok so I got out my test set of 6,940,083 molecules. First, I generated the
inchi using 2014_09_2. I then checked out (and built) the master (with
Greg's latest commits) from github and regenerated the inchis for all these
molecules.
3,257 molecules (of 6,940,083) gave me a different inchis betwe
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