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3.7.0 - 2024.01.14
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@ale94mleon ale94mleon released this 14 Jan 19:14
· 30 commits to main since this release
v3.7.0
c4326bd

Fixed

  • Calculate SA_score with the molecule without explicit hydrogens for all built-in fitness functions. Based on: rdkit/rdkit#7047

Added

  • The moldrug.constraintconf.clashes_present function.

Changed

  • bio.PDB object is no longer used for filtering of conformations that clash with the protein. Now the coordinates are retrieved from the RDKit molecule object and the distance is calculated with NumPy.
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