This release contains a mix of improvement to behavior and bug fixes. The most significant change is that it can now work with nonstandard residues (adding missing atoms, mutating to them, etc.). As long as they are present in the CCD, they are handled automatically.
What's Changed
- Bugfixed chain ID assignment in addSolvent (#287) by @murfalo in #294
- Can add hydrogens to nonstandard residues by @peastman in #295
- Support nonstandard residues by @peastman in #296
- Fixed bug in added bonds to heterogens by @peastman in #298
- Neutralise systems with formal charges from the PDB by @Yoshanuikabundi in #301
- Soft core force field includes torsions with wildcards by @peastman in #308
- Try to put peptide bonds in the correct orientation by @peastman in #309
- Removed a deprecated import by @peastman in #312
- membraneCenterZ was being ignored by @peastman in #313
- removeHeterogens() returns the Residues that were removed by @peastman in #316
- Update version numbers by @peastman in #314
- CI tests against the released OpenMM by @peastman in #317
New Contributors
- @murfalo made their first contribution in #294
- @Yoshanuikabundi made their first contribution in #301
Full Changelog: 1.9...v1.10
Contributors
murfalo, peastman, and Yoshanuikabundi