Can you provide a SMILES string for an example molecule that works with obgrep but not Pybel?
- Noel On 8 October 2010 14:43, Pascal Muller <[email protected]> wrote: > Hi all, > > I would like to filter e.g. acetal and aminal, with pybel and smarts. > > I use the following syntax: > > acetal = > pybel.Smarts("([OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])])") > > but len(acetal.findall(mol)) is equal to zero - acetal present or not. > > But obgrep with the same smarts on the same smiles file retrieve the > corresponding molecules. > > Any suggestions for getting this working? > > Other smarts like > pybel.Smarts("[#6^3]Cl") > works well (the ^3 / sp3 feature is great :) > > Thanks! > Regards, > Pascal > > ------------------------------------------------------------------------------ > Beautiful is writing same markup. Internet Explorer 9 supports > standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. > Spend less time writing and rewriting code and more time creating great > experiences on the web. Be a part of the beta today. > http://p.sf.net/sfu/beautyoftheweb > _______________________________________________ > OpenBabel-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
