Fixes mistakes in waterbridge detection and filtering #152
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Instead of the bond with angle omega closest to the ideal value the one further away was kept.
When checking, whether the donor atom already forms a hydrogen bond, the openBabel molecules atom index instead of the original index in the pdb file was used, resulting in random hydrogen bonds in other parts of the structure preventing water bridges from showing up and potentially not filtering out the ones that actually needed filtering.
fkaiserbio
approved these changes
Mar 26, 2024
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During water bridge detection, the supplementary angle of omega (i.e. 180° - omega) instead of omega was calculated.
During filtering a globally ambiguous index instead of the original index from the pdb file was used to filter out donor atoms already participating in hydrogen bonds. Also during filtering the water bridges with angles closest to the ideal omega were discarded instead of the ones with the biggest difference.
This pull request fixes these issues. However, a closer look at hydrogen bond donors and acceptors in PLIP should be taken in the future as atoms (depending on the number of hydrogens they are bound to/the number of free electron pairs) can participate in hydrogen bonds multiple times and from what I see this is currently not considered consistently.