Hi Markus, Thanks for the quick reply, I don't think I worded my question very well though.
I would like to know which is the most efficient way to implement the SMARTS queries, using the way I suggested, an alternative way in Python or piping into the C++ side of things. The reason being is that I work on de novo design and I generate a lot of molecules, so the most efficient way is quite important. Sorry for the confusion, 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 [email protected]<mailto:[email protected]> | 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:[email protected]] On 25 Apr 2013, at 14:52, Markus Hartenfeller <[email protected]<mailto:[email protected]>> wrote: m.HasSubstructMatch 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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