Thanks Jameed! For those who can't wait until the next release, the code and sample data are already available in svn: https://sourceforge.net/p/rdkit/code/2364/tree/trunk/Contrib/mmpa/
Best Regards, -greg On Wed, Jan 9, 2013 at 11:02 AM, Jameed Hussain <[email protected]>wrote: > Hi all, > > > > I implemented the matched molecular pair identification algorithm ( > http://pubs.acs.org/doi/abs/10.1021/ci900450m) using RDKit last year and > I’ve been going through the process of getting approval from GSK to open > sourcing the code. I got approval just before Christmas and have passed it > on to Greg to include in the Contrib directory for the next release (a > readme file explaining how to run the code as well as some sample data is > included). I hope the community finds it useful. > > > > The scripts are used internally so should hopefully be (largely) bug free > – however, if you do come across a bug, please let me know. > > > > Thanks > > Jameed Hussain > > > > Computational Chemistry, > > Computational and Structural Chemistry, > > Platform Technology and Science, > > GSK R&D, > > Stevenage, UK > > > > > > ------------------------------ > > This e-mail was sent by GlaxoSmithKline Services Unlimited > (registered in England and Wales No. 1047315), which is a > member of the GlaxoSmithKline group of companies. The > registered address of GlaxoSmithKline Services Unlimited > is 980 Great West Road, Brentford, Middlesex TW8 9GS. > > > ------------------------------------------------------------------------------ > Master Java SE, Java EE, Eclipse, Spring, Hibernate, JavaScript, jQuery > and much more. Keep your Java skills current with LearnJavaNow - > 200+ hours of step-by-step video tutorials by Java experts. > SALE $49.99 this month only -- learn more at: > http://p.sf.net/sfu/learnmore_122612 > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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