Dear rdkiters,
Is it possible to list all the torsion angles UFF parameters
around single bonds out of rings (rotatable bonds) for a given molecule
?
From what I found in the rdkit doc, it is (only?) possible to extract
the Vjk value for four consecutive atoms indexed i j k l.
But, Vjk is just one parameter (the torsion barrier in kcal/mol): for
each torsion angle
UFF also defines the multiplicity of the barrier (n_jk, an integer) and
phi0
(the angle in degrees at which the barrier is 0), if I understand
correctly.
I am reading carefully the DREIDING and UFF papers, but I am not (yet?)
sure I will be able to get that correctly.
So, since rdkit has an UFF implementation, I wonder if it would not
be safer to have just rdkit list for me all those torsions parameters
for the molecule at hand.
If rdkit cannot do that, I might post later a tentative solution so that
another pair
of eyes might tell me if I got this correctly.
Regards,
F.
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