Hi,
On Fri, Mar 25, 2011 at 1:21 PM, JP <[email protected]> wrote:
> 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?
The wiki is out of date... I'll fix that.
Everything from AvailDescriptors was moved into Descriptors:
[1]>>> from rdkit import Chem
[2]>>> from rdkit.Chem import Descriptors
[3]>>> Descriptors.NumRotatableBonds(Chem.MolFromSmiles('CCCC'))
Out[3] 1
Best,
-greg
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