v0.9.0

v0.9.0 (2025-04-04)

Documentation

• docs: fix typo (c8d995e)

Feature

• feat: make residue ids (optionally) deterministic (33d456a)

• feat: add some functions for working with residues (2c48dd4)

Fix

• fix: limit to polars features compatible with python 3.8 (63a4fa6)

• fix: ensure that each symmetry mate gets a unique id (f53bfbe)

v0.8.1

v0.8.1 (2025-02-15)

Fix

• fix: add more-itertools dependency (b8a0ead)

v0.8.0

v0.8.0 (2025-02-14)

Feature

• feat: support numpy<1.20 (b6cb73d)

v0.7.0

v0.7.0 (2025-02-10)

Feature

• feat: support python 3.8

The rosetta docker image still uses python 3.8, so I need to support it. (c6958d3)

v0.6.0

v0.6.0 (2025-01-04)

Feature

• feat: add a segi column alias (b93e41e)

v0.5.0

v0.5.0 (2024-12-09)

Chore

• chore: fix upload of coverage artifacts (d12422f)

Feature

• feat: parse non-sequential residue "indices"

mmCIF files can specify residue indices that are not sequential. The
purpose of these indices is to allow canonical residue numbers to be
used for whole families of proteins that may differ in their exact
sequences. The non-sequential indices are specified by both the
auth_seq_id (author sequence id) and pdbx_PDB_ins_code (insertion
code) fields.

I made the decision that these fields are only useful together, so
there's no point in providing them separately. (d7a38e5)

• feat: parse the _entity_poly table (41d0ebb)

Fix

• fix: help old versions of polars infer column dtype (0f59dcc)

v0.4.0

v0.4.0 (2024-07-06)

Feature

• feat: ensure element names are uppercase (6174e42)

Fix

• fix: upgrade to polars 1.0 (0f4c3de)

v0.3.0

v0.3.0 (2024-05-09)

Feature

• feat: add more ways to specify coordinate frames (984551d)

v0.2.0

v0.2.0 (2024-05-01)

Chore

• chore: upgrade Codecov action (97873f4)

Documentation

• docs: write a README file (65606c1)

Feature

• feat: automatically import the pymol module (28c4be1)

• feat: parse more details about each biological assembly (2a9fb23)

• feat: parse parenthetical assembly operation expressions (7f9a2b2)

• feat: load atoms from PyMOL selections (e676d7b)

• feat: add a function to generate PDB-style paths (2ada4d0)

• feat: automatically clip occupancies to the range [0, 1] (5afadda)

• feat: expose all dataframes parsed from mmCIF (b697c9b)

Fix

• fix: prune hydrogren and water (d5f9e2c)

Test

• test: complain about unsupported operation expressions (cb791ff)

v0.1.0

v0.1.0 (2024-03-27)

Chore

• chore: configure automated releases (364760a)

• chore: fix lint error (367d0bd)

• chore: require python 3.10 (9b16b9f)

• chore: apply cookiecutter (a23cbc2)

Feature

• feat: add a way to load asymmetric units (966fe50)

• feat: round floats when writing mmCIF files (99b0b6f)

• feat: initial implementation

Most of the code is copied from atompaint, but the mmCIF parser is new. (034227d)

Refactor

• refactor: make some test helpers more easily available (524bf82)