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Only four polar hydrogens are listed in H PARENT. There should be five. The missing one is the polar hydrogen isotope that is also the first atom in Smiles. The information went to SMILES IDX: (at the end) 1 16.
This looks like an unexpected behavior. planning to fix in #296
The text was updated successfully, but these errors were encountered:
This isn't causing distorted geometry or missing atoms, but the orientation of polar hydrogen isotopes was not read from the docking poses like the regular polar hydrogens.
If we run
mk_prepare_ligand.py
on this test SDF:https://github.com/forlilab/Meeko/blob/07a38f8bac4aa9eef4ef30aa8e67475b15d517aa/test/rdkitmol_from_docking_data/small-02_five-deuterium.sdf
We will get:
Only four polar hydrogens are listed in
H PARENT
. There should be five. The missing one is the polar hydrogen isotope that is also the first atom in Smiles. The information went toSMILES IDX
: (at the end)1 16
.This looks like an unexpected behavior. planning to fix in #296
The text was updated successfully, but these errors were encountered: