Hi,
Is there a way to force PDB parser not to invoke ConnectTheDots algorithm?
We are developing an automated protein fixer for RDKit, but even if our Mol
sanitizes it does not roundtrip through MolToPDBBlock -> MolFromPDBBlock.
The latter "rediscovers" problems that were fixed.
If not is it possible to have it as an option? I think most of the problems
in PDB parser are connected with ConnectTheDots and if the molecule is
parsed correctly and saved (in RDKit or whatever toolkit) the automated
bonding renders it impossible to load it again to RDKit.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
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