The chemistry service is a Django based web service wrapper for delivering compound identification functionalities. It is based on the ChEMBL database and the chembl_structure_pipeline (which is a set of ChEMBL protocols used to standardise and salt strip molecules - first used in ChEMBL 26). It was developed at the European Bioinformatic Institute as part of the eTransafe project.
The chemistry service offer the following funtionalities:
- compound name to compound structure conversion
- compound structure to compound name conversion
- compound structure standardisation
- compound structure checker
- get parent compound
More details about chembl_structure pipeline library:
- Docker
- A MySQL instance of the ChEMBL database. ChEMBL can be freely downloaded.
Create .env file in the same folder with manage.py and put the line below:
# (Note that you can set any value)
SECRET_KEY = 'n$i7dgz-qci*!fpecgbt9z$2onadzsl#za%!SDF_SADF_A3d'Update the contents of chemistry_services_project/settings/local.py with your ChEMBL mysql database credentials.
To improve the performance of the chemistry service, it is advised to create full indexes on pref_name and synonyms in your ChEMBL database
"ALTER TABLE molecule_dictionary ADD FULLTEXT (pref_name); ALTER TABLE molecule_synonyms ADD FULLTEXT (synonyms);"docker-compose up --build- Visit the api schema from: http://localhost:8000/v1/api
This project has received funding from the Innovative Medicines Initiative 2 Joint Undertaking under grant agreement No 777365 (“eTRANSAFE”)