Hi Goutam, The RDKit doesn't have an implementation of the Wiener index[1]
I don't seem to have copies of all those old papers anymore, but assuming that the wikipedia page about the Wiener index has the definition correct ( https://en.wikipedia.org/wiki/Wiener_index), here's a crude implementation that should give you an idea of how to do the calculation: In [8]: def wiener_index(m): ...: res = 0 ...: amat = Chem.GetDistanceMatrix(m) ...: for i in range(m.GetNumAtoms()): ...: for j in range(i+1,m.GetNumAtoms()): ...: res += amat[i][j] ...: return res ...: In [18]: butane = Chem.MolFromSmiles('CCCC') In [19]: wiener_index(butane) Out[19]: 10.0 In [20]: isobutane = Chem.MolFromSmiles('CC(C)C') In [21]: wiener_index(isobutane) Out[21]: 9.0 I hope this helps -greg [1] which is kind of odd, because I think I remember implementing it years and years ago, but it doesn't seem to be in the code now. On Wed, Nov 6, 2019 at 3:17 PM Goutam Mukherjee <cyz078...@gmail.com> wrote: > Dear Members, > > I want to calculate Wiener Index for my molecule. > Could you help me how do I calculate the same using rdKit command. > > Thanks and Best Regards, > Goutam > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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