François-
I've been writing code for a couple of toolkits (rdk, schrodinger, and
canvas), and my personal opinion is that mol2 format should be avoided when
possible.
In mol2, as far as I can tell, formal charges and valence (and Kekulé form)
depend on a scheme of atom types that is large but not
Hi Francois,
Yes, I would recommend SDF, the V3000 version if possible. The xyz format
is problematic because it doesn’t have bonds. There is still a way to kind
of work with that together with SMILES or sdf though:
Hi all,
I assume it's ".sdf".
But, do we have good support for ".xyz" also?
In addition, what about RDKit's support of ".mol2" these days?
Regards,
F.
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