Posebusters

Latest version: v0.3.1

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0.3.1

Sanity module:
- Add InChI chemistry check requiring that a valid molecule can be converted to a standard InChI key and back. This test detects some chemical issues that the RDKit sanitization test does not flag.

Energy ratio module:
- Improve warning messages.

Config:
- Add InChI chemistry check to all default configurations.

0.2.16

SuCOS module:
- Ensure score within 0 and 1.

0.2.15

SuCOS module:
- Ensure score not larger than 1.
- Handle molecules without features - will only use shape overlap.
- Add references to RDKit blog and papers for feature map-based similarity metrics.

0.2.14

API:
- Fix bug identified by Guy Durant: passing molecule objects into bust failed

SuCOS module:
- Update documentation and add reference

0.2.13

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

0.2.12

intermolecular distances module:
- Details table now returns indices relative to original protein and ligand

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