Releases: Steinbeck-Lab/cheminformatics-microservice
Releases · Steinbeck-Lab/cheminformatics-microservice
v1.5.0
1.5.0 (2023-09-11)
Features
- extend Tanimoto similarity calculation functionality (6e89091)
- include CDK CircularFingerprinter (f728c92)
Bug Fixes
- added empty molecule checks for sugar removal routines - resolves #386 (0b8414d)
- parameters for CDK Tanimoto calculation (0f0fae6)
- python docstrings (dc6ef81)
- reenabled ocsr module (4cd86e6)
- removed exception for empty IAtomContainer - returning empty string for now (needs a more informative json response in future releases) (85fb17f)
- resolves #387, #388 (593342c)
- tanimoto test (f83d7ba, 70ccec0)
- test case failing issue fix and OCSR parameter description fixes (e72dcbc)
v1.4.0
1.4.0 (2023-09-07)
Features
- added file upload option to ocsr routes (fixes #328) (#365) (66e5e5e)
- exract properties #320 (31ce43c)
- include OpenAPI schemas to fix #339 and #343 (29bcf26)
Bug Fixes
- convert/smiles gives 200 response for invalid input - resolves #372 (eea7510)
- Custom domain update - removing base path from the vitepress config (#350) (bc2a8d3)
- include docstrings for exception_handlers (a78c575)
- linting issue fix (2577b3d)
- make code blocks more pythonic #335 (d7861dc)
- mypy issues and pep8 (2215b0a)
- removed unused imports, OCSR modules uncommented (10c61f8)
- renamed modules to align with pep8 recommendations (added underscores to improve readability) (c45e6f9)
- SDF block encoding and return as Dict (9ab58cf)
- table rendering (31c50ff)
- typos and docstrings (3e671b6)
- uncommented ocsr (747c252)
- update CITATION.cff (f2d022b)
- update Docker Hub repo name and repo name (#377) (a603760)
- update method name - pep8 compliance #371 (5d6ffc5)
- update pytest command (d17b410)
- update title of service and logo (#366) (716fdb6)
- updated CPM docs url to custom domain (845a99d)
- updated docs - inconsistent naming (43b5e51)
- updated github repo link (34d31f1)
- add missing test (#374) (4b85afd)
Documentation
- add DFG credit in README (#319) (220e3e2)
- add docs for GKE deployment (d04d88c)
- added sustainability and scaling docs. Various other changes to the docs (b9ce98b)
- enable search (9ddca88)
- refactoring installation (5c37e6e)
- update repo name of helm chart (307c288)
- updated / renamed cpm to cm (7580214)
- updated readme with installation instructions (633c7f4)
v1.3.0
1.3.0 (2023-08-07)
Features
- add FastAPI documentation depict and OCSR (d59389e)
- add FastAPI documentation for converters (45a2cc0)
- add FastAPI documentation for tools (f374366)
- add FastAPI query and Pydantic implementation (c898b47)
Bug Fixes
- add build args to docker-compose and docs (2314659)
- add envs to dev & prod docker files (505bf1b)
- assign Literal to FastAPI defaults (92b9d74)
- conda update added to docker file (da4956c)
- fastapi_versioning - CORS middleware conflict issue fix (added custom middleware) (025d961)
- formatting udpate (18cc7db)
- include RDKit conda (64df7df)
- incorrect import (b633a68)
- incorrect Tests (a29e282)
- query FastAPI to set defaults (7009446)
- updated model schemas and various other changes to the routers / annotations (e2e2077)
- updates health check end points, added schemas, flake8 per file ignores update (d8e3c53)
v1.2.0
v1.1.0
1.1.0 (2023-07-19)
Features
Bug Fixes
- flake8 Error (5682a09)
- flake8 Error (fd81c55)
- ignore dependencies (8717edb)
- issue with building readthedocs.yml (c83381b)
- logo colour (b8397fb)
- module level import (815170e)
- module level import (d5192cb)
- move docs deployment to main branch. (997468c), closes #282
- post install readthedocs (efc4963)
- Rename .readthedocs.yml to .readthedocs.yml (3253287)
- requirements version (9cf3c18)
- Tensorflow for readthedocs (9d9a99a)
- testing readthedocs build (4145b94)
- Update .readthedocs.yml (72216e2)
- update version --> V1.0.0 (ba04f70)
- wrong version display in swagger (6a321b4)
Documentation
- updated missing docs (d4e7d28)
v1.0.0
1.0.0 (2023-07-04)
Features
- Add 3D depiction module (5767a49)
- add 3D visualization command to ReadMe (7791a81)
- add All descriptor module for CDK and RDKit #79 (0e28187)
- add bash script for zero downtime deployment (94d31f1)
- add build for prod and seperate docker file (d85d726)
- Add calculating Tanimoto similarity #117 (c64f931)
- add CDK aromatic ring calculator #84 (0f762ae)
- add CDK descriptors for COCONUT #78 (d850fde)
- Add CIP annotations #136 (15406fd)
- Add converter tests #173 (c9b0d57)
- add converters and decimer modules (91778b5)
- Add CXSMILES conversion with CDK #156 (683d5f2)
- add depict router #194 and #199 (1ff8959)
- Add display Tanimoto similarity matrix #131 (2ed0db3)
- add docker-compose file (103df63)
- add documentation (fab28a9)
- Add entry for descriptors, multiple mols #142 (50f7df0)
- add function to COCONUT descriptors based on toolkit #80 (a6db174)
- add github workflow to ssh into remote (2c0d3cc)
- add jobs to build,test & publish. (e9ac425)
- add logo (f24a7ce)
- Add minimal logos (39ad833)
- add MMFF94 optimization (4ca0d01)
- Add npscore and depict tests (14be128)
- add openbabel 3d depiction config (09fb49e)
- Add openbabel modules #185,#186 and #195 (b5f5265)
- add pytest (259f404)
- add pytest to dev-build (ae067d8)
- Add RDKit 3D mol block #153 (0aa7836)
- add RDKit random 3D conformer generation (c78553b)
- add ReadMe (d426803)
- add release-please (7eda0ca)
- add roatation to CDKDepict (01b90f0)
- add rotation to CDKDepict (9e3c29e)
- add SMILES parser error handling (9c9202a)
- add SRU, Murko framework and implement COCONUT related descriptors (abf9991)
- Add sugar removal utility #231 (7d9d8cf)
- Add table preview & JSON,HTML toggle #76,#77 (7e2e063)
- add test workflow (d484b9d)
- Add tests for chem router #181 (f41e9f7)
- Add tools and sugarremoval #210 (813fcb7)
- added classyfire module (76295c7)
- added code comment blocks, added additional endpoints for inchi, inchikey and cannonicalisation, merges smiles conversion from iupac / selfies (81a6d3e)
- added decimer image processing end points (6ccf663)
- added docs (1eff848)
- 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)
- Add...
v0.13.0
0.13.0 (2023-07-03)
Features
- check number of heavy atoms for surge (670a2c2)
- detailed version information (1a52bea)
- improved and detailed documentation (5a6f6ea)
Bug Fixes
- closing line break - br tag (317847b)
- decimer canonicalisation (ec827ba)
- failing tests (dddd387)
- updated surge max HA atom count error response (3ce5fa8)
- version documenation update (e6dc17f)
Documentation
v0.12.0
0.12.0 (2023-06-27)
Features
Bug Fixes
- Documentation, CIP, 3D Mol #236,#237,#238 and #239 (b637d0e)
- error fix in zero-time deployment script. (283be2d)
- grafana typo (bb2d419)
- typo (a7f83f0)
- typo descriptors.py (fb26d7c)
- typo nplikeness (a558776)
- update image pull policy (a895455)
- update project title in swagger docs. (a3d17fa)
Documentation
- add Docker documentation (d4abe1d)
v0.11.1
0.11.1 (2023-06-21)
Bug Fixes
- Bump TF 2.12 requirements.txt (b97e5a6)
- do not run classifyre tests (2a41c1c)
- increase heapspace to 4GB (7a5a440)
- increase JVM heapspace (bdb5d17)
- linter error (18204ce)
- move deeplearning model test seperate (f15cff4)
- set TensforFlow to 2.10.1 (12969bb)
Documentation
- documentation update (9d6efca)
v0.11.0
0.11.0 (2023-06-16)
Features
- add bash script for zero downtime deployment (94d31f1)
- implemented surge - structure generator (2b1fbc0)
Bug Fixes
- add traefik to docker-compose (4161552)
- enabled multiple workers (06d1ff8)
- include pre-releases in main deployment (a2c70e6)
- prod build workflow syntax error (84b4488)
- prometheus volume (83aa5af)
- removed app active reload (f224750)
- update the Docker Hub repo name (6bcf00c)
- updated comments (3fab257)
- updated docker and docker compose to reflext fastapi status as the health check (898dfb8)