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
