Hear hear, Same 5059 structures now in 1 min. 18 sec.! (coming from 1h, 32 seconds)
> -----Original Message----- > From: Rajarshi Guha [mailto:[EMAIL PROTECTED] > Sent: Thursday, February 21, 2008 19:02 > To: Peter Maas > Cc: 'CDK users list' > Subject: Re: BCUT speeds improved by factor 6 > > > On Feb 21, 2008, at 8:05 AM, Peter Maas wrote: > > > Just for your information on the BCUT descriptor > > > > On my windowsXP Intel 2.4 GHz, 1GB RAM, JDK 1.6) > > > > 50 structures > > was 1 min 15 sec > > Now 12 sec > > > > 5059 structures > > was 1h 32m 44s > > Now 16m 38s > > > > So big improvement. > > The current SVN has an even bigger improvement - path length > calc's are much faster with the updated polarizability code. > I see at least a 2x speedup, sometimes more. > > It's still going to be slow for very large molecules. > > CID 3807 (http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi? > db=pccompound&term=3807) takes about 1.5s and CID 24763 (http:// > pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=24763) takes > along time - though I'd regard the latter as pathological. > > In any case,I could process 24K structures from PubChem in under 4 min > > Let me know how the latest code works on your molecules > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > CChheecckk yyoouurr dduupplleexx sswwiittcchh.. > > > > ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
