Hi there,
I am trying to find the method which returns the number of rotatable bonds
in a molecule. I know that there is a SMART pattern (lipinski.py?) but
isn't there an actual method which returns this (possibly and usefully in
mol)?
Always a fan of documentation I found:
http://code.google.com/p/rdkit/wiki/DescriptorsInTheRDKit
But when you look at the class documentation
http://rdkit.org/Python_Docs/rdkit.Chem.AvailDescriptors-module.html you can
see that the class is marked as deprecated - and I assume should therefore
not be used...
I am utterly confused. Does anyone have a couple of lines of code to do
this?
Many Thanks
--
Jean-Paul Ebejer
Early Stage Researcher
InhibOx Ltd
Pembroke House
36-37 Pembroke Street
Oxford
OX1 1BP
UK
(+44 / 0) 1865 262 034
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