On Wed, Jan 20, 2021 at 10:31 AM Andrew Dalke
wrote:
> So I'm leaving the supported CDK formats in chemfp to SMILES, SDF, and
> InChI. And if no one asks for other formats then I don't need to do
> anything.
>
I understand that supporting XYZ and PDB here is a "when asked".
Regarding unused
I figured that since I haven't seen XYZ being used for a couple of decades, I
didn't need to worry about it that much. ;)
PDB input is more useful, but that's a specialized topic in its own right, with
careful attention to PDB naming conventions, bond angles, ring flatness, etc.
I also had
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