v0.6.5

Energy ratio module:

• Fix bug in warning about UFF missing parameters (#98).

v0.6.4

Intermolecular clashes:

• Fix distance calculations that incorrectly included organic cofactors in categories where they should be excluded (Issue #96). Thank you @cloverzizi for your contribution.

v0.6.3

Runner:

• Improved error message for when tests in the configuration are not available. Thank you @ahasson for your contribution.

v0.6.2

Loading:

• Solve bug where sanitization in molecule supplier created none objects too early

v0.6.1

Loading:

• Support loading ligands from PDB files

v0.6.0

Energy ratio check:

• Add explicit hydrogens that replace implicit hydrogens or radicals.
• Optimize the positions of the added hydrogens.

Chemical sanity check:

• Add no_radicals test that passes only when molecule has no radicals after sanitization.

Software life cycle:

• Add support for Python 3.14 and drop 3.9
• Set development status to beta

v0.5.1

Distance geometry module:

• Catch RuntimeError instead of halting execution (#80) for some very wacky molecules. Thank you @amorehead for flagging this.

v0.5.0

New configurations to compare molecules without receptor

• Adds the regen and regen_fast configurations
• These are used by default when a ground truth ligand is passed without a receptor e.g.bust mol_pred.sdf -l mol_true.sdf --outfmt=long

v0.4.6

Add faster configurations that skip the energy ratio test.

• The new configuration are named redock_fast, dock_fast, gen_fast, mol_fast
• The ratio test is important. Use at your own risk.

v0.4.5

Small improvements

• signal support for type hints (PEP 561)
• move dependencies into [dependency-groups] (PEP 735)
• set types in distance geometry results table