Oops, I didn't change the subject on this... Wrong thread. Sorry RDKitters. 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] | W www.icr.ac.uk | Twitter @ICRnews ________________________________________ From: Nicholas Firth Sent: 03 October 2013 16:13 To: Greg Landrum Cc: [email protected] Subject: RE: [Rdkit-discuss] ambiguous detail Hi Greg, As you were so worried about about the size of the RDKit dist due to the addition of the SA score, I thought I might be able to help you out. I've done a bit of optimisation to Peter's code, and changed the format of the .pkl.gz file. This has meant a reduction in the size of the file from 4.76 MB to 3.85 MB (almost a 20% drop!) and also it has weirdly sped up the function readFragmentScores. I have attached the new .pkl.gz and the I have copied and pasted my version of the function below. I hope this helps you sleep better at night. def readFragmentScoresFirth(name='myZip'): import cPickle,gzip global _fscores _fscores = cPickle.load(gzip.open('%s.pkl.gz'%name)) outDict = {} for i in _fscores: for j in range(1,len(i)): outDict[i[j]] = float(i[0]) _fscores = outDict 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] | W www.icr.ac.uk | Twitter @ICRnews 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. ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60134791&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
