Francis, On Jan 25, 2013, at 6:21 PM, Francis Atkinson <[email protected]> wrote:
> Hello, > > I have noticed an issue with InChI generation, in a rather specific > situation... > > There are cases where the following generates different InChIs, whereas they > ought to be identical.... > James Davidson has also reported some problems in the inchi conversion code. These things are not usually simple to track down, but I will take a look and try to get it cleared up in the next few weeks. Thanks for the detailed bug report! -greg > new_mol = reduce(Chem.CombineMols, Chem.GetMolFrags(old_mol, asMols=True)) > > old_inchi = Chem.MolToInchi(old_mol) > new_inchi = Chem.MolToInchi(new_mol) > > I've attached an SD file containing some molecules (actually different > versions of the same compound) that exhibit the problem, and some code to > demonstrate it. The actual application is from a custom-desalting procedure, > but I hope this serves as an illustration. I can provide other examples if > necessary. > > I'm running the 2012_12_1 release, and see the same results on Mac OS X > and Linux. > > Francis > > -- > Dr Francis L Atkinson > > Chemogenomics Group > European Bioinformatics Institute > Wellcome Trust Genome Campus > Hinxton > Cambridge UK > > (01223) 494473 > > > > <inchi_differences.py> > <404631.sdf> > ------------------------------------------------------------------------------ > Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS, > MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current > with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft > MVPs and experts. ON SALE this month only -- learn more at: > http://p.sf.net/sfu/learnnow-d2d > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS, MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft MVPs and experts. ON SALE this month only -- learn more at: http://p.sf.net/sfu/learnnow-d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
