Hi,
Currently I'm working on GOLD docking results, and try to process them
through OB. Unfortunately OB doesn't understand GOLD's explicit lone pair
pseudo atoms (atom type: Lp). For mol2 -> mol2 conversion it changes it to
Xx type atoms, for sdf (sdf defines them as * type) -> mol2 they are
changed as dummy atoms (Du). There is probably no way to remove them at
conversion, unless I didn't found one, but maybe it should be fixed? From
brief code analysis the lone pairs are defined implicitly, but maybe OB
should also understand explicit representations as valid, or at least
recognise Lp/*, as in mol2/sdf, atom types and ignore them.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
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