Fixed in trunk in r4679. See https://sourceforge.net/tracker/index.php?func=detail&aid=3431239&group_id=40728&atid=428740
- Noel On 31 October 2011 19:34, Chris Morley <c.mor...@gaseq.co.uk> wrote: > I have added this to bug #3431239 to which it seem be related. > > With its stereochemistry mol1 fails when making an FP4 fingerprint (lots > of SMARTS matching). But without the stereochemistry it is ok. > > Chris > > On 31/10/2011 16:37, Mingyue Zheng wrote: >> Hi all, >> I found my python script unexpectedly quit when calculating the >> similarity between the following two molecules": >> ~~~~~~ test_fp4.py ~~~~~~~~~~~ >> import pybel >> >> mol1=pybel.readstring('smi','CCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O >> mol1') >> >> mol2=pybel.readstring('smi','COc1ccc(cc1)Nc1c(C#N)cncc1c1ccc(c(c1)OC)OC >> mol2') >> print mol1.calcfp('FP2')|mol2.calcfp('FP2') >> print 'ok' >> print mol1.calcfp('FP4')|mol2.calcfp('FP4') >> print 'ok' >> >>>> test_fp4.py >> 0.0699300699301 >> ok >> ~~~~~~~~ the end of the script and it's output~~~~~~~ >> I'm using openbabel 2.3.1 and pybel1.7 for python 2.7, on a win7 system. >> >> Best, >> Mingyue >> >> >> >> >> >> 2011-11-01 >> ------------------------------------------------ >> Mingyue Zheng, Ph.D. >> Drug Discovery and Design Center (DDDC) >> Box 1201, Shanghai Institute of Materia Medica. >> No. 555 Rd. Zuchongzhi, Shanghai, China >> Tel: 86-021-50806600-1308 >> Email: myzh...@mail.shcnc.ac.cn >> > > ------------------------------------------------------------------------------ > Get your Android app more play: Bring it to the BlackBerry PlayBook > in minutes. BlackBerry App World™ now supports Android™ Apps > for the BlackBerry® PlayBook™. Discover just how easy and simple > it is! http://p.sf.net/sfu/android-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss