Recent Releases of cheminformatics-microservice
cheminformatics-microservice - v3.5.0
3.5.0 (2025-08-17)
Features
- retrieve PubChem IDs (f42622b)
Bug Fixes
- update zero-downtime deployment script to improve logging (caccd12)
- JavaScript
Published by Kohulan 6 months ago
cheminformatics-microservice - v3.4.0
3.4.0 (2025-07-22)
Features
- detailed filters (c1e2993)
- Functional group substructure highlighting (78122d0)
- SMILES input for standardization (00db957)
Bug Fixes
- All filters frontend (d3c2688)
- Ertl Functional Group View (b2ef505)
- functional group highlighting (81f4220)
- linting and unused imports (4e5720d)
- PubChem retrieve (fd1713b)
- Standardization (e63031e)
- test all filters detailed (449f93d)
- JavaScript
Published by Kohulan 7 months ago
cheminformatics-microservice - v3.3.1
3.3.1 (2025-06-10)
Features
- decimer tests updated (7341fda)
Bug Fixes
- classyfier tests (763c6e7)
- decimer to work on low res images (b99b9e2)
- ignore deadlinks in docs (678b249)
- link documentation & CFF update (3d61c12)
- link documentation & CFF update (d120c43)
- remove frontend build step from prod workflow (565eb66)
- remove frontend build step from prod workflow (c2cd46b)
- remove test for python 3.10 (8563f0b)
- remove unused tests (a7d3655)
- remove unused tests (860e889)
- test images (2961ab3)
- update decimer (065ce64)
- Update GitHub Actions workflows (0227ab7)
- update prod build workflow (698d6f8)
- update prod build workflow (87a8bfd)
- Update production build workflow (5bc43c9)
Documentation
- update documentation (9dd5170)
- JavaScript
Published by Kohulan 9 months ago
cheminformatics-microservice - v3.2.0
3.2.0 (2025-05-26)
Features
- chain filters (ed2675b)
- dev & prod build updates and prod docker compose updates (469be59)
- dev docker compose updates (0a36e50)
- InChI generator (7ada690)
- RInChI and InChI cleanup (9e4a7d4)
- SMARTS convertion (ef2f1fc)
- SMARTS convertion test (5130668)
- updated docker compose to include frontend and api. enabled lite mode docker compose (d5c041d)
- various minor updates and tidyup (a65d76d)
Bug Fixes
- about page (35e14f6)
- add comments to github workflows (298e7ec)
- add healthcheck to docker-compose-prod.yml (1558f75)
- Chain filters frontend (ef23d65)
- docker-compose files for dev and prod env (abe820e)
- filter updates (c628349)
- fix syntax error in prod-build.yml (4464d9f)
- frontend adjustments (d19719f)
- prod-build.yml (ac44bf4)
- removed container name from docker-compose (93e12bb)
- setOrgMet default on (11ce740)
- update clear InChI logs to frontend (e104222)
- update docker-compose and deployment script (4d62c87)
- update Github action to add build condition (640670f)
- update release-please (b8e44f4)
- JavaScript
Published by Kohulan 9 months ago
cheminformatics-microservice - v3.1.0
3.1.0 (2025-04-07)
Features
- about page (cd43905)
- get smiles from pubchem (c1a2f02)
- improved home page (2b804f5)
- include information about frontend README.md (fd1a852)
- legal pages (d504c6b)
- Microservices Frontend (76331ed)
- Pubchem serach and depict (de778ad)
- PubChem serach for frontend (525322b)
- structure drawing component (49d3953)
- update ketcher to 3.1.0 (2dbf26c)
Bug Fixes
- 3D molecule depiction disclaimer (30749a1)
- backend app port (9107140)
- dfg logo and footer (bab91ad)
- ketcher CORS issue (90bab16)
- molecule card (9ce7687)
- naming convention (c6c1f76)
- openbabel logo (76163d4)
- pubchem retrieve (ec40b6c)
- sanitize html content Descriptors (5c89b4f)
- vite build (d0314e9)
- vite build (c47d8d0)
- JavaScript
Published by Kohulan 11 months ago
cheminformatics-microservice - v3.0.3
3.0.3 (2025-02-10)
Bug Fixes
- main text (e0e5bdd)
- JavaScript
Published by Kohulan about 1 year ago
cheminformatics-microservice - v3.0.1
3.0.1 (2025-01-13)
Bug Fixes
- added requirements_lite.txt (a44a6e1)
- JavaScript
Published by Kohulan about 1 year ago
cheminformatics-microservice - v2.6.1
2.6.1 (2024-11-12)
Bug Fixes
- JavaScript
Published by Kohulan over 1 year ago
cheminformatics-microservice - 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)
- JavaScript
Published by Kohulan over 1 year ago
cheminformatics-microservice - v2.5.0
2.5.0 (2024-07-05)
Features
- add slowapi throttling (5ed1f7b)
Bug Fixes
- test functions ertl (e1f7ce2)
- JavaScript
Published by Kohulan over 1 year ago
cheminformatics-microservice - 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)
- JavaScript
Published by Kohulan over 1 year ago
cheminformatics-microservice - v2.3.0
2.3.0 (2024-04-19)
Features
- add rdkit findpotential stereo & bugfixes (f94a705)
- JavaScript
Published by Kohulan almost 2 years ago
cheminformatics-microservice - 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
- JavaScript
Published by Kohulan almost 2 years ago
cheminformatics-microservice - v2.1.0
2.1.0 (2024-01-11)
Features
- JavaScript
Published by Kohulan about 2 years ago
cheminformatics-microservice - v2.0.0
2.0.0 (2024-01-09)
Features
- add filter tests (cc9adde)
- add logos to README.md (8ba6c81)
- add OPSIN for translation #438 (a8313f6)
- chain filter added (6bdd02b)
- rdkit filters (5308287)
- update versions of RDKIT,Open Babel and CDK
Bug Fixes
- add tests for filters (f47faa3)
- filter tests (ca2fd63)
- lint issues (469e3db)
- revert rdkit installation to pip (b8a4030)
- test converters (2d4d60a)
- update Citation (f93b934)
- update version 2.8->2.9 cdk_wrapper.py (d162ae4)
- JavaScript
Published by Kohulan about 2 years ago
cheminformatics-microservice - v1.6.2
1.6.1 (2023-10-04)
Bug Fixes
- cleanup tests (74626e0)
- include main tests (d62d8fc)
- include versions for decimer modules (ea6ed20)
- issues with test.yml (b31be0b)
- linter issues (0fb6cc6)
- main test to cover root (ae66022)
- push image with latest tag (5cdd597)
- small typos (90399e1)
- update chembiosys details config.ts (6b37a0b)
- update chembiosys information (8f036a6)
- install RDKIT via pip.
This PR was generated with Release Please. See documentation.
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - v1.6.0
1.6.0 (2023-09-12)
Features
- add missing test for functions (cf2a5dd)
Documentation
- updated version number and zenodo doi (42981af)
- JavaScript
Published by NishaSharma14 over 2 years ago
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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- Added support for CDK SDG 2D coordinates (b3acfe1)
- added versioning, HOSE codes and license details to the swagger docs. Fixes #138 #146 #154 (5ee91de)
- build and publish docker image (7a4aa0e)
- CDK and RDKit depict functions (92c269a)
- check and standardize molecules. #118,#119 (a7f8548)
- check number of heavy atoms for surge (670a2c2)
- COCONUT Preprocessing #158 (c956db3)
- Create CITATION.cff (de4289d)
- customised fastapi swagger interface (0b1f620)
- deployed stout package (416fb7b)
- descriptor calculations using RDKit (7b836ed)
- detailed version information (1a52bea)
- 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)
- implement RdKit based np likeliness score (2c5a639)
- implemented surge - structure generator (2b1fbc0)
- Improved and detailed documentation (5a6f6ea)
- Initial tests and fix selfies decoder (839e908)
- linted code, merged mol end point and added extra query parameter to choose generator (32cc977)
- return standardized SMILES with more info as distionary, minor bug fixes (a195543)
- selfies encoding and decoding (98b6547)
- update deployment workflow to push (bc2c992)
- update requirements, stop installing dependencies twice and added decimer segmentation (096dc67)
Bug Fixes
- "Unsupported upgrade request issue: uvicorn" bug fix (fe5fa28)
- #81 POST requests now parse body using fastapi interface and swagger UI (47c9908)
- add badges for prod and release-please (61d6cfc)
- add CDK badge (53f919a)
- add chemblstructurepipeline to requirements.txt (296475e)
- add citation (d0ec378)
- add httpx to requirements.txt (c2c4707)
- add nplikeliness for descriptors #74 (41eaa94)
- add openbabel installation to release-please.yml (2e67207)
- add prerelease condition to prod build (fb34d7f)
- add rotation to CDKDepict (be6cb4a)
- add traefik to docker-compose (4161552)
- add Zenodo entry and citation (aa4f733)
- added base path to the vitepress config (2ff35e5)
- added Decimer routes to the main (b7df835)
- added default value (=None) to the query parameters decimer process end point (edf302a)
- added websockets to requirements doc to resolve "Unsupported upgrade request." (0e3a0f6)
- added yes flag for confirmation prompt (2214bdf)
- all flake8 errors (81f2e05)
- api docs link fixed (4f9572e)
- Bump TF 2.12 requirements.txt (b97e5a6)
- bumped stout to latest version (dde0ad8)
- CDK2D string display (86938fa)
- checks the URL input string has a space if it is a SMILES #101 (0c2b4a3)
- cleanup double imports CDK (40fa345)
- cleared git cache and also redirecting root to docs site (95f0aae)
- closing line break - br tag (317847b)
- decimer canonicalisation (ec827ba)
- Depict SMILES with R-group in 3D (e402b54)
- descriptor dictionary order (fcdb1cb)
- display CDK aromatic ring descriptor (ffbc295)
- display float/int instead of str/array #95 (076742b)
- Display mol block not SDF #139,#141 (180f734)
- do not run classifyre tests (2a41c1c)
- docker build command (3da9cfb)
- docker build command in prod (c3433f9)
- docker build syntax (5b3f50f)
- Docker dependencies (c53917c)
- Docs deploy branch and API link updated. (39168eb)
- Documentation, CIP, 3D Mol #236,#237,#238 and #239 (b637d0e)
- dynamic version number fed into the swagger api from docker release (961aa11)
- enabled 3d viewer (043d4ad)
- enabled incoming image via post request (4e168cb)
- enabled multiple workers (06d1ff8)
- enabled null img uri exception handling on server end (c49e76f)
- error fix in zero-time deployment script. (283be2d)
- exposed geometric rotation parameter via query param (0f481f9)
- failing tests (dddd387)
- failing tests (cc69be5)
- Fastapi issues and coconut pipeline (d3db65d)
- fetch pre-release as well (71d35fd)
- fetch release tag while build (0727dfc)
- file name mismatch issue fix (502 error) (9fe53e5)
- flake8 issues (fd596da)
- flake8 linting issues (63d03b7)
- for CDK depiction only check using CDKSDG #111 (4d455a5)
- format sugarremoval (563d98b)
- GIF image conversion issue #38 (51817b8)
- grafana typo (bb2d419)
- Hose code issue and test #182 (971e611)
- hyperlinks of university (007631b)
- Import np score function (4b8b351)
- import pillow-heif (d756680)
- include pre-releases in main deployment (a2c70e6)
- increase heapspace to 4GB (7a5a440)
- increase JVM heapspace (bdb5d17)
- indentation issues (7cf82d4)
- install openbabel-wheel release-please.yml (fa5b848)
- install pytest (a2a257b)
- links to examples (73144f0)
- linted code (1e63fa4)
- linter error (18204ce)
- linter errors (b720837)
- linter issues (ae92063)
- linter issues (6e8a2e2)
- Linter issues (469eb43)
- Linter issues on depict3D (0626491)
- linter openbabel (2221075)
- linting error fix (185ec4c)
- linting issue resolution (8537b83)
- linting issues fixed (d2d0fc5)
- Logo name (90fdffc)
- logo padded, resolves #52 (df21d02)
- logo text #140 (a7344e8)
- make release (7a8be19)
- module import (fa7f5a8)
- Mol block display issue (bb5fd60)
- move deeplearning model test seperate (f15cff4)
- Move RDKit to use conda instead of PyPi #147 (d63ee30)
- move test job before creating a release. (d4679cc), closes #88
- Naming conventions and descriptions. Fixes: #121,#122 and #123 (112b68f)
- prod build workflow syntax error (84b4488)
- prometheus volume (83aa5af)
- re-add the build workflow (024ff15)
- reduce import RDKit 3D coordinate generation (baa0029)
- refer to development branch (8ad9031)
- remove build.yml (8eb5f4b)
- remove build.yml file (3cd0914)
- remove Cluster configuration (46e7f81)
- remove database.py (dc59266)
- remove other release cond (9e21ac0)
- remove py3Dmol from requirements (6ca6931)
- remove RDKit build install via PyPi (c484b7c)
- remove requirement installtion (cf34a2c)
- remove tag name in dev docker build (0b70edf)
- remove the if cond to check branch name (85fcda0)
- remove unnecessary instalaltion in dev-build (245a188)
- remove unused modules and imports (1b7e1fe)
- removed app active reload (f224750)
- removed duplicate imports and structured dependencies (16b55d0)
- Removed matrix testing on prod and dev. Removed tests on dev build (7268750)
- removed shiftdb import scripts (3eb90d3)
- rename converters to convert (563ceb7)
- rename to Calculated logP #137 (48defa0)
- replace branch reference (04fbc92)
- resolve conflict (560287a)
- resolve pytest issue (2135952)
- resolved import convert error (421847b)
- resolved name issues and other small changes (6676f5b)
- reverted versioning changes and updated README (2c361a8)
- saving file to tmp folder and also using original file name (cb73dcb)
- scaling and atom colouring (c6440bd)
- Scaling CDK SVG Depict (5b6f2fc)
- set TensforFlow to 2.10.1 (12969bb)
- SRU import (988f76c)
- Test indentation and linting issues (424e09d)
- test installation (50f10f0)
- try to create file in rmeote server (f809971)
- typo (a7f83f0)
- typo descriptors.py (fb26d7c)
- typo nplikeness (a558776)
- typo Update README.md (99cca68)
- Update CIP default = false (1a91133)
- update docker repo name for dev (594f3c9)
- update docker-compose file name (e1e389b)
- update image pull policy (a895455)
- update login to remote server (1e4e6ad)
- update prod-build image tag (62ece22)
- update project title in swagger docs. (a3d17fa)
- update pytest run (79f5fc4)
- update python version (1031404)
- Update README.md #140 (6ce9ccf)
- update release version (7945fbb)
- update repo name (37657e0)
- update the Docker Hub repo name (6bcf00c)
- update the if condition (707848f)
- update the tag in dev and prod (2b65d1f)
- update token in release-please to use PAT (12720ce)
- update trigger event for prod build workflow. (e8cde48)
- updated base path redirect to /docs page and terms link update (f3882ae)
- updated comments (3fab257)
- updated default release version from "pre-release" to "latest" (e086b19)
- updated docker and docker compose to reflext fastapi status as the health check (898dfb8)
- Updated README (c6bf230)
- updated readme urls to point to production, redirected root to docs (7e2a5ae)
- Updated surge max HA atom count error response (3ce5fa8)
- Version documenation update (e6dc17f)
- Version numbers README.md (d893be2)
- wrong update corrected (7b6b043)
Documentation
- add Docker documentation (d4abe1d)
- add docs for cluster deployment (94b3ed2)
- added reference or credits to grafana and prometheus blog post (26923fd)
- documentation update (9d6efca)
- Introduction added (3f53d0b)
- update links in installation (9faad2f)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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
- added reference or credits to grafana and prometheus blog post (26923fd)
- update links in installation (9faad2f)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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 chemblstructurepipeline 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 over 2 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 almost 3 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 almost 3 years ago
cheminformatics-microservice - v0.7.0
0.7.0 (2023-03-24)
Features
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)
- JavaScript
Published by NishaSharma14 almost 3 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by NishaSharma14 almost 3 years ago
cheminformatics-microservice - v0.5.3
0.5.3 (2023-03-23)
Bug Fixes
- remove other release cond (9e21ac0)
- JavaScript
Published by NishaSharma14 almost 3 years ago
cheminformatics-microservice - v0.5.2
0.5.2 (2023-03-22)
Bug Fixes
- JavaScript
Published by NishaSharma14 almost 3 years ago
cheminformatics-microservice - v0.5.1
0.5.1 (2023-03-22)
Bug Fixes
- add prerelease condition to prod build (fb34d7f)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - v0.4.0
0.4.0 (2023-03-21)
Features
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)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - v0.3.0
0.3.0 (2023-03-18)
Features
- customised fastapi swagger interface (0b1f620)
Bug Fixes
- scaling and atom colouring (c6440bd)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - v0.2.2
0.2.2 (2023-03-17)
Bug Fixes
- links to examples (73144f0)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - v0.2.1
0.2.1 (2023-03-17)
Bug Fixes
- added Decimer routes to the main (b7df835)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by github-actions[bot] almost 3 years ago
cheminformatics-microservice - 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)
- JavaScript
Published by github-actions[bot] almost 3 years ago