Fixes a mistake in hydrogen bond acceptor identification #151
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Ligand structures in PLIP do not contain hydrogen, which affects HBond donor/acceptor identification. For donor identification, the atoms of the full structure with hydrogens is used, for acceptor identification this mapping was missing so far. This commit fixes the issue and closes pharmai#123.
The removed bit was not doing anything and seems to be a residual from more than 10 years ago (last change related to the in_ring variable was in commit 2b87b08)
fkaiserbio
approved these changes
Mar 26, 2024
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Ligand structures in PLIP do not contain hydrogens. While this was accounted for in donor detection (hydrogens are obviously needed there) this was not the case for acceptor detection. However, as OpenBabel checks the degree of the atom to determine its availability as an acceptor, the hydrogens are needed there as well.
This pull request fixes the issue and closes #123