Dear Jean-Paul, On Mon, Feb 13, 2012 at 12:18 PM, JP <[email protected]> wrote: > I have the indices for four atoms: how do I calculate the torsion angle > using rdkit ? > > I can see that the method I want is > here: http://www.rdkit.org/C++_Docs/TorsionAngle_8h.html > But is this method on the Python interface? > > I would have imagined this method to exist in the python Geom package...
It's an oversight really. The only code in the RDKit for calculating torsions is the piece you discovered in the force field implementation. > If it is not available, it is not a big deal as the calculation is > straightforward. But if it is really missing in the python interface, it > just looks like a waste to have the method there and not be able to use it. There's no real argument against adding this to the Geom interface that I can come up with at the moment. I'll take a look at adding it for the next release. -greg ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
