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Polar hydrogen isotopes not listed in H PARENT but in SMILES IDX #298

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rwxayheee opened this issue Dec 26, 2024 · 2 comments
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Polar hydrogen isotopes not listed in H PARENT but in SMILES IDX #298

rwxayheee opened this issue Dec 26, 2024 · 2 comments
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@rwxayheee
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rwxayheee commented Dec 26, 2024

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:

REMARK SMILES [2H]O[C@@]([2H])(C[C@@H]1C[C@H](O)C[C@@H]1[2H])C([2H])([2H])[NH3+]
REMARK SMILES IDX 3 1 13 2 16 3 5 7 6 8 11 9 7 10 10 11 8 12 9 13 2 15 1 16
REMARK H PARENT 16 4 16 5 16 6 9 14

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

@rwxayheee rwxayheee self-assigned this Dec 26, 2024
@rwxayheee rwxayheee added the bug Something isn't working label Dec 26, 2024
@rwxayheee
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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.

@rwxayheee
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Closing as resolved in #296

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