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.
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