Skip to content

v0.5.0
Compare
Choose a tag to compare
@RMeli RMeli released this 21 Jun 22:00
· 89 commits to master since this release
0.5.0
c3713df
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.

Version 0.5.0

Date: 21/06/2021
Contributors: @RMeli

Added

  • Added molecule.Molecule constructor from RDKit molecule [PR #50 | @RMeli]
  • Added molecule.Molecule constructor from Open Babel molecule [PR #50 | @RMeli]
  • Added --n-tests option for pytest [PR #44 | @RMeli]

Improved

  • Improved spyrmsd.rmsdwrapper to deal with single molecule [PR #51 | @RMeli]
  • Improved issue template [PR #46 | @RMeli]
  • Improved speed of computation of squared pairwise distances [PR #45 | @RMeli]

Changed

  • spyrmsd standalone tool now invoked with python -m spyrmsd -h [PR #52 | @RMeli]
  • Moved spyrmsd.coords_from_molecule to molecule module [PR #52 | @RMeli]
  • Moved spyrmsd.rmsdwrapper to rmsd module [PR #52 | @RMeli]
  • Long tests no longer run in CI [PR #44 | @RMeli]

Removed

  • Removed spyrmsd module [PR #52 | @RMeli]
  • Removed Travis CI and AppVeyor bindings [PR #44 | @RMeli]
  • Removed --long option for pytest [PR #44 | @RMeli]
Assets 2
Loading