• (#512) @andrewtarzia added a new topology for a small molecule with N arms around a central building block. Use it with stk.small.NCore.

Added Cage.get_vertex_alignments()

Updated docs

Breaking changes

• FitnessCalculator.get_fitness_value() now takes a MoleculeRecord instead of a ConstructedMolecule. A ConstructedMolecule can be easily retrieved by calling .get_molecule() on the MoleculeRecord object.

Breaking Changes

• (#498) @lukasturcani made fitness functions use MoleculeRecord instances as input, instead of ConstructedMolecule. This is a breaking api change, but a ConstructedMolecule can be retrieved from a MoleculeRecord with the get_molecule() method.

Additional Changes

• (#478) @austin-mroz added support for using pathlib.Path to write() methods, removing the need to write things like str(path / new_path)
• (#479) @austin-mroz and @lukasturcani removed old database dumps from the tests, as they were not working and provided little utility

• (#458) @lukasturcani added some type hints.

(#455) @andrewtarzia fixed the alignment of terminal building blocks with a single placer atom in the Linear polymer topology graph. (#449) @lukasturcani deprecated the reading of pdb files as they do not support bond orders greater than 1. @lukasturcani added some type hints.

@lukasturcani Added type hints for the Linear polymer class.