Skip to content

offpele 0.3.1 - General stability improvements
Compare
Choose a tag to compare
@martimunicoy martimunicoy released this 22 Sep 15:06
· 575 commits to master since this release
0.3.1
64330ae
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.

0.3.1 - General stability improvements

This is a micro release that includes general bug fixes and stability improvements. It is still a preliminary version of the Open Force Field to PELE package which is under development.

New features

  • PR #52: Molecule connectivity can be assigned from an RDKit molecular template when loading it from a PDB file without connectivity.
  • PR #55: Standard output prints follow the logging hierarchy and can be modified by the user.
  • PR #59: Set alternative conformers to the offpele's molecule representation.

Bugfixes

  • PR #48: Fixes CLI's default output paths.
  • PR #58: Fixes unconsistencies between PDB residue name and molecule tag.

Tests added

  • PR #48: Adds tests to validate the assignment of the default output paths.
  • PR #52: Adds tests to validate the initialization using a connectivity template.
  • PR #55: Adds tests for the new Logger class.
  • PR #58: Adds tests to validate consistency between PDB residue name and molecule tag.
  • PR #59: Adds tests for the new conformer setter.
Assets 2
Loading