v0.5.0

0.5.0 (2023-03-22)

Features

• add SRU, Murko framework and implement COCONUT related descriptors (abf9991)

Bug Fixes

• docker build command (3da9cfb)
• docker build syntax (5b3f50f)
• dynamic version number fed into the swagger api from docker release (961aa11)
• fetch pre-release as well (71d35fd)
• fetch release tag while build (0727dfc)
• indentation issues (7cf82d4)
• linting issue resolution (8537b83)
• module import (fa7f5a8)
• remove unnecessary instalaltion in dev-build (245a188)
• SRU import (988f76c)
• update trigger event for prod build workflow. (e8cde48)

v0.4.0

0.4.0 (2023-03-21)

Features

• add 3D depiction module (5767a49)
• add 3D visualization command to ReadMe (7791a81)

Bug Fixes

• add Zenodo entry and citation (aa4f733)
• enabled 3d viewer (043d4ad)
• linted code (1e63fa4)
• Linter issues on depict3D (0626491)
• linting error fix (185ec4c)
• logo padded, resolves #52 (df21d02)
• remove py3Dmol from requirements (6ca6931)
• remove unused modules and imports (1b7e1fe)
• removed matrix testing on prod and dev. Removed tests on dev build (7268750)
• update release version (7945fbb)
• updated readme urls to point to production, redirected root to docs (7e2a5ae)

v0.3.0

0.3.0 (2023-03-18)

Features

• customised fastapi swagger interface (0b1f620)

Bug Fixes

• scaling and atom colouring (c6440bd)

v0.2.2

0.2.2 (2023-03-17)

Bug Fixes

• links to examples (73144f0)

v0.2.1

0.2.1 (2023-03-17)

Bug Fixes

• added Decimer routes to the main (b7df835)

v0.2.0

0.2.0 (2023-03-17)

Features

• add converters and decimer modules (91778b5)
• add documentation (fab28a9)
• add logo (f24a7ce)
• add MMFF94 optimization (4ca0d01)
• add pytest (259f404)
• add pytest to dev-build (ae067d8)
• add RDKit random 3D conformer generation (c78553b)
• add ReadMe (d426803)
• added code comment blocks, added additional endpoints for inchi, inchikey and cannonicalisation, merges smiles conversion from iupac / selfies (81a6d3e)
• create CITATION.cff (de4289d)
• initial tests and fix selfies decoder (839e908)
• linted code, merged mol end point and added extra query parameter to choose generator (32cc977)

Bug Fixes

• add citation (d0ec378)
• file name mismatch issue fix (502 error) (9fe53e5)
• GIF image conversion issue #38 (51817b8)
• hyperlinks of university (007631b)
• install pytest (a2a257b)
• linter errors (b720837)
• remove database.py (dc59266)
• remove requirement installtion (cf34a2c)
• rename converters to convert (563ceb7)
• replace branch reference (04fbc92)
• resolve pytest issue (2135952)
• resolved import convert error (421847b)
• test indentation and linting issues (424e09d)

v0.1.0

0.1.0 (2023-03-14)

Features

• add build for prod and seperate docker file (d85d726)
• add docker-compose file (103df63)
• add github workflow to ssh into remote (2c0d3cc)
• add jobs to build,test & publish. (e9ac425)
• add release-please (7eda0ca)
• add roatation to CDKDepict (01b90f0)
• add rotation to CDKDepict (9e3c29e)
• add test workflow (d484b9d)
• added classyfire module (76295c7)
• added decimer image processing end points (6ccf663)
• added endpoints to expose cdk and rdkit depiction routines (f8a05ba)
• added iupac to smiles conversion end point (eb17cae)
• added latest RDKit version, psycopg2, rdkit cartridge and various other updates (746baaf)
• Added support for CDK SDG 2D coordinates (b3acfe1)
• build and publish docker image (7a4aa0e)
• CDK and RDKit depict functions (92c269a)
• deployed stout package (416fb7b)
• descriptor calculations using RDKit (7b836ed)
• implement RdKit based np likeliness score (2c5a639)
• selfies encoding and decoding (98b6547)
• update requirements, stop installing dependencies twice and added decimer segmentation (096dc67)

Bug Fixes

• "Unsupported upgrade request issue: uvicorn" bug fix (fe5fa28)
• add rotation to CDKDepict (be6cb4a)
• added websockets to requirements doc to resolve "Unsupported upgrade request." (0e3a0f6)
• added yes flag for confirmation prompt (2214bdf)
• all flake8 errors (81f2e05)
• bumped stout to latest version (dde0ad8)
• CDK2D string display (86938fa)
• Docker dependencies (c53917c)
• enabled incoming image via post request (4e168cb)
• enabled null img uri exception handling on server end (c49e76f)
• exposed geometric rotation parameter via query param (0f481f9)
• flake8 issues (fd596da)
• flake8 linting issues (63d03b7)
• Import np score function (4b8b351)
• re-add the build workflow (024ff15)
• refer to development branch (8ad9031)
• remove build.yml (8eb5f4b)
• remove build.yml file (3cd0914)
• remove Cluster configuration (46e7f81)
• remove RDKit build install via PyPi (c484b7c)
• removed shiftdb import scripts (3eb90d3)
• resolve conflict (560287a)
• saving file to tmp folder and also using original file name (cb73dcb)
• Scaling CDK SVG Depict (5b6f2fc)
• try to create file in rmeote server (f809971)
• update docker repo name for dev (594f3c9)
• update login to remote server (1e4e6ad)
• update python version (1031404)
• update repo name (37657e0)
• update the if condition (707848f)