Hi RDKitters, I've just been made aware that the PAINS filters have been nicely put into SMARTS (http://www.macinchem.org/reviews/pains/painsFilter.php), my question is how do people think would be the most efficient way to implement this in RDKit?
I don't have much experience with SMARTS matching in RDKit, but I thought I could create a list of molecules from SMARTS and iterate over these using the 'HasSubstructMatch()' function to show any failures. Does this sound sensible or is there a more efficient way? Best, Nick Nicholas C. Firth | PhD Student | Cancer Therapeutics The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | Surrey | SM2 5NG T 020 8722 4033 | E nicholas.fi...@icr.ac.uk<mailto:nicholas.fi...@icr.ac.uk> | W www.icr.ac.uk<http://www.icr.ac.uk/> | Twitter @ICRnews<https://twitter.com/ICRnews> Facebook www.facebook.com/theinstituteofcancerresearch<http://www.facebook.com/theinstituteofcancerresearch> Making the discoveries that defeat cancer [cid:image001.gif@01CE053D.51D3C4E0] The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.
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