v3.0.1

3.0.1 (2025-01-13)

Bug Fixes

• added requirements_lite.txt (a44a6e1)

v3.0.0

3.0.0 (2025-01-13)

Features

• upgrade to CDK 2.10 (071f20b)

Bug Fixes

• classyfire test (c9c4883)
• docker mac build #486 (131894a)
• functions test (f207401)

v2.6.1

2.6.1 (2024-11-12)

Bug Fixes

• update CITATION.cff (c972839)
• update README.md (bd56c3a)

v2.6.0

2.6.0 (2024-10-01)

Features

• include a light version of the docker build (7205a86)

Bug Fixes

• default openbabel for 3D depict.py (5ece8eb)
• open babel installation issues (08f04d7)
• python sqlite error (2481997)
• set STOUT to 2.0.5 test.yml (210aa5c)
• undo renamingf dockerfile (b09d58d)
• Update README.md (8530418)
• use STOUT specific version Dockerfile (f438b4d)

v2.5.0

2.5.0 (2024-07-05)

Features

• add slowapi throttling (5ed1f7b)

Bug Fixes

• test functions ertl (e1f7ce2)

v2.4.0

2.4.0 (2024-06-25)

Features

• add MAPC tanimoto and cleanup (59f189c)
• check for has stereo defined (d713451)
• include CIP, unicolor configurations rdkit (d38a75b)
• substructure highlighting CDK (c71b609)
• substruture highlighting in depict (320647b)
• Tautomer standardization (eb954bf)

Bug Fixes

• add canonicalisation to smiles generation (f5c2713)
• classyfire tests (7d2d533)
• codecov token issue test.yml (8781b8f)
• codecov upload (ad0dd1f)
• keyword argument (a504d30)
• linting (d4d9b8d)
• reduce worker count Dockerfile (976583d)
• reinstate delete (af5a076)
• revert to old Dockerfile (f5c7a53)
• set workers to 4 in Dockerfile (1f88c74)
• test function (4f36004)
• the function import (0c79078)
• update codecov test.yml (901f6cf)
• update codecov version to 4.3.1 (8430ac2)
• Update test.yml - upgraded action checkout to v4.1.4 (b877b59)

v2.3.0

2.3.0 (2024-04-19)

Features

• add rdkit findpotential stereo & bugfixes (f94a705)

v2.2.0

2.2.0 (2024-03-25)

Features

• add Molecular formula (40e66f3)
• add tests helpers (e40ee25)
• enhanced coconut preprocessing (e48b015)
• enhanced coconut preprocessing (245a7d5)
• include jvm tests (911c714)
• include True,False options (c13fba5)

Bug Fixes

• add Molecular formula (c3e6a5f)
• COCONUT preprocessing examples (b2fdba0)
• code cleanup (3820cb2)
• descriptors (9feb1b5)
• encoding issues (32753f2)
• encoding issues (093665b)
• include bitset length in CDK, bugfix rdkit #468 (725f779)
• linting (d76a213)
• linting (db2e173)
• molecule volume rdkit (321feec)
• preprocessing test (c48cd37)
• remove dubugging lines (11ea923)
• remove mock tests test_functions.py (a50068b)
• SMILES parse error handling (3ba35b5)
• test functions (930274f)
• test_functions (148734b)

Documentation

• fix rdkit_wrapper.py (b07938e)
• Update docs for tanimoto (b90206d)

v2.1.1

2.1.1 (2024-02-19)

Bug Fixes

• build doc strings (d1d160f)
• format doc strings (f47dc80)
• format doc strings using docformatter (63616d6)
• readthedocs build (9846f54)
• to use pydocstringformatter (3711a29)

v2.1.0

2.1.0 (2024-01-11)

Features

• Add ertl functional groups and test (2a1fd06)
• add pre-commit (ecc84c1)