Hi Greg,
Should that be :
dm = Chem.GetDistanceMatrix(mol)
I can find no Get3DDistanceMatrix defined?
For a list of molecules, do we recalculate the dm for each one, or do we use
one molecule’s dm as a ‘reference’?
Without trawling through the source code, I’m not clear what’s actually being
On Fri, May 2, 2014 at 3:52 PM, Stephen O'hagan soha...@manchester.ac.ukwrote:
Hi Greg,
Should that be :
dm = Chem.GetDistanceMatrix(mol)
nope, that's the 2D (topological) distance matrix that is generated by
default.
I can find no Get3DDistanceMatrix defined?
It is,
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