v0.12.0

0.12.0 (2023-06-27)

Features

• add openbabel 3d depiction config (09fb49e)
• Add sugar removal utility #231 (7d9d8cf)

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)

v0.10.0

0.10.0 (2023-06-13)

Features

• Add converter tests #173 (c9b0d57)
• add depict router #194 and #199 (1ff8959)
• Add entry for descriptors, multiple mols #142 (50f7df0)
• Add openbabel modules #185,#186 and #195 (b5f5265)
• Add tests for chem router #181 (f41e9f7)
• Add tools and sugarremoval #210 (813fcb7)
• enabled prometheus monitoring, grafana dashboards and docker-compose update to deploy the containers (44ab42e)
• end points order update, standardised endpoints naming and other formatting changes (e6d5a6c)
• update deployment workflow to push (bc2c992)

Bug Fixes

• add chembl_structure_pipeline to requirements.txt (296475e)
• add httpx to requirements.txt (c2c4707)
• add openbabel installation to release-please.yml (2e67207)
• api docs link fixed (4f9572e)
• cleared git cache and also redirecting root to docs site (95f0aae)
• failing tests (cc69be5)
• format sugarremoval (563d98b)
• Hose code issue and test #182 (971e611)
• install openbabel-wheel release-please.yml (fa5b848)
• linter issues (ae92063)
• Linter issues (469eb43)
• linter openbabel (2221075)
• Logo name (90fdffc)
• removed duplicate imports and structured dependencies (16b55d0)
• resolved name issues and other small changes (6676f5b)
• update docker-compose file name (e1e389b)
• update prod-build image tag (62ece22)
• update the tag in dev and prod (2b65d1f)
• updated base path redirect to /docs page and terms link update (f3882ae)
• Updated README (c6bf230)
• wrong update corrected (7b6b043)

Documentation

• add docs for cluster deployment (94b3ed2)
• Introduction added (3f53d0b)
• Introduction added (b7bdca7)
• test .gitignore (4b90e23)
• test .gitignore (6f1f2b1)
• test .gitignore (51dc704)

v0.9.0

0.9.0 (2023-06-05)

Features

• Add CIP annotations #136 (15406fd)
• Add CXSMILES conversion with CDK #156 (683d5f2)
• Add minimal logos (39ad833)
• Add RDKit 3D mol block #153 (0aa7836)
• added docs (1eff848)
• added versioning, HOSE codes and license details to the swagger docs. Fixes #138 #146 #154 (5ee91de)
• COCONUT Preprocessing #158 (c956db3)

Bug Fixes

• added base path to the vitepress config (2ff35e5)
• added default value (=None) to the query parameters decimer process end point (edf302a)
• Display mol block not SDF #139,#141 (180f734)
• Fastapi issues and coconut pipeline (d3db65d)
• linting issues fixed (d2d0fc5)
• logo text #140 (a7344e8)
• Move RDKit to use conda instead of PyPi #147 (d63ee30)
• rename to Calculated logP #137 (48defa0)
• reverted versioning changes and updated README (2c361a8)
• typo Update README.md (99cca68)
• Update CIP default = false (1a91133)
• Update README.md #140 (6ce9ccf)
• Version numbers README.md (d893be2)

v0.8.0

0.8.0 (2023-04-26)

Features

• Add calculating Tanimoto similarity #117 (c64f931)
• Add display Tanimoto similarity matrix #131 (2ed0db3)
• Add npscore and depict tests (14be128)
• check and standardize molecules. #118,#119 (a7f8548)
• return standardized SMILES with more info as distionary, minor bug fixes (a195543)

Bug Fixes

• linter issues (6e8a2e2)
• Naming conventions and descriptions. Fixes: #121,#122 and #123 (112b68f)
• update pytest run (79f5fc4)

v0.7.2

0.7.2 (2023-04-05)

Bug Fixes

• cleanup double imports CDK (40fa345)
• Depict SMILES with R-group in 3D (e402b54)
• for CDK depiction only check using CDKSDG #111 (4d455a5)

v0.7.1

0.7.1 (2023-03-31)

Bug Fixes

• checks the URL input string has a space if it is a SMILES #101 (0c2b4a3)
• display float/int instead of str/array #95 (076742b)
• import pillow-heif (d756680)
• reduce import RDKit 3D coordinate generation (baa0029)
• remove tag name in dev docker build (0b70edf)

v0.7.0

0.7.0 (2023-03-24)

Features

• add CDK aromatic ring calculator #84 (0f762ae)

Bug Fixes

• #81 POST requests now parse body using fastapi interface and swagger UI (47c9908)
• docker build command in prod (c3433f9)
• move test job before creating a release. (d4679cc), closes #88
• updated default release version from "pre-release" to "latest" (e086b19)

v0.6.0

0.6.0 (2023-03-24)

Features

• add all descriptor module for CDK and RDKit #79 (0e28187)
• add CDK descriptors for COCONUT #78 (d850fde)
• add function to COCONUT descriptors based on toolkit #80 (a6db174)
• add table preview & JSON,HTML toggle #76,#77 (7e2e063)

Bug Fixes

• add nplikeliness for descriptors #74 (41eaa94)
• descriptor dictionary order (fcdb1cb)
• remove the if cond to check branch name (85fcda0)