v0.2.13

Requirements:

• Add support for Python 3.12 and drop 3.7

Loading:

• Support loading .mol2 files as ground truth (cannot load more than one conformation)

PoseBuster API:

• Add type hint for paths passed as strings

v0.2.12

intermolecular distances module:

• Details table now returns indices relative to original protein and ligand

v0.2.11

Energy module:

• Handle "divide-by-zero" error

v0.2.10

Modules:

• Add SuCOS model to calculate similarity of binding poses between non-identical ligands.

Config:

• Add gen configuration for testing generated molecules.

v0.2.9

CLI:

• Fix saving report to output file bug.

v0.2.8

RMSD module:

• Report distance between centroids of predicted molecule and ground truth molecule. Useful for flipped molecule poses.

v0.2.7

Internal energy test:

• Catch rare error in InChI generation

v0.2.6

Config:

• Bug fix for configuration of water volume overlap test

v0.2.5

API:

• Bug fix and improvement for Python API

v0.2.4

API:

• bust and bust_table return pandas data frames

• Update documentation for PoseBusters Python API