Skip to content

CAT 0.10.1
Compare
Choose a tag to compare
@BvB93 BvB93 released this 02 Dec 16:08
· 154 commits to master since this release
0.10.1
3ad10a7
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

What's Changed

  • TST: Move test dependencies to pypi by @BvB93 in #201
  • ENH: Add the angle_offset option for manually rotating ligand vectors by @BvB93 in #202
  • ENH: Allow specification of a fixed ligand-vector dihedral angle by @BvB93 in #204
  • TST: Improve the test coverage for the anchor input parsing by @BvB93 in #205
  • TST: Update coordinates for RDKit 2021.03.4 by @BvB93 in #206
  • MAINT: Do not modify global logging settings when configuring the CAT logger by @BvB93 in #207
  • ENH,WIP: Add an option for inverting the core vectors by @BvB93 in #208
  • ENH: Bring the core anchoring options up to par with its ligand-based counterpart by @BvB93 in #211
  • MAINT: Backport the PLAMS <= 1.5.1 Molecule.get_formula method by @BvB93 in #212
  • TST: Add a dedicated CI job for pre-releases by @BvB93 in #209
  • DOC: Do not use conda when building RTD docs by @BvB93 in #213

Full Changelog: 0.10.0...0.10.1

Contributors

BvB93
Assets 2
Loading