v0.3.6

Bug fix:

• Fixed an issue where a non-sanitizable input reference molecule would cause raise a sanitization error #58

v0.3.5

Flatness module:

• Update default non-flatness configuration to include simple 6-membered rings only

v0.3.4

Flatness module:

• Add the non-flatness check for non-aromatic rings to the default configuration

v0.3.3

Flatness module:

• Adds non-flatness check for non-aromatic rings e.g. cyclohexane

v0.3.2

RMSD module:

• Assigning bond orders to

Energy ratio module

• Update energy ratio tests to be compatible with InChI 1.07

Update

• Add support for Python 3.13
• Drop support for Python 3.8
• Require RDKit version 2024.9 as a minimum

v0.3.1

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.

v0.2.16

SuCOS module:

• Ensure score within 0 and 1.

v0.2.15

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.

v0.2.14

API:

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

SuCOS module:

• Update documentation and add reference

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