This PR updates the torsiondrive deduplication method to also take into account the symmetry of the molecule. Now only one torsion per unique symmetry group is stored and scanned. The coverage and smarts filters have had their ability to tag torsions removed to simplify the classes as torsion selection should now be done using the scan filters.
Example:
For a molecule that has multiple torsions highlighted which are not symmetry unique the current deduplication method will result in the following dataset with 8 torsiondrives
After the deduplication update, we get the following dataset with only 6 torsiondrives as expected
Todos
Notable points that this PR has either accomplished or will accomplish.
[x] simplify the coverage and smarts filters to only accept allowed or disallowed items not both in one instance
codecov[bot]
commented
3 years ago
Description
This PR updates the torsiondrive deduplication method to also take into account the symmetry of the molecule. Now only one torsion per unique symmetry group is stored and scanned. The coverage and smarts filters have had their ability to tag torsions removed to simplify the classes as torsion selection should now be done using the scan filters.
Example: For a molecule that has multiple torsions highlighted which are not symmetry unique the current deduplication method will result in the following dataset with 8 torsiondrives
After the deduplication update, we get the following dataset with only 6 torsiondrives as expected
Todos
Notable points that this PR has either accomplished or will accomplish.
Status