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Published 20 hours ago • verified publisher icon Acellera

SmallMolLib unexpected behaviour

Open alejandrovr opened this issue 2 years ago • 0 comments

This returns a smallmol object with Hydrogens SmallMolLib(reflig_sdf, removeHs=True)[0]

This returns a smallmol object without hydrogens: SmallMolLib(reflig_sdf, removeHs=True, fixHs=False)[0]

fixHs is by default set to True, so hydrogens are "re-added" after removing then, which leads to unexpected behavior.

alejandrovr avatar Aug 11 '22 12:08 alejandrovr