Chemical cartridge for reactions and molecules.
Stable version
pip install CGRdb
Stable version with index support
pip install CGRdb[index]
DEV version
pip install -U git+https://github.com/stsouko/CGRdb.git@master#egg=CGRdb
Index stored in RAM and implemented as http service. Index can be hosted on a different machine.
cgrdb index -c '{"host": "localhost", "password": "your password", "user": "postgres"}'
-n 'schema_name'
-p '{"check_threshold": null or positive float in range 0-1,
"threshold": float in range 0-1 (approximate treshold for MinHashLSH),
"num_perm": MinHashLSH parameter,
"n_workers": number of workers for index creation,
"chunk_size": 10000}'
-d path/to/index.dump
default parameters : check_threshold=.7, threshold=.6, num_perm=64, n_workers=1, chunk_size=10000
cgrdb daemon -p '{parameters of aiohttp run_app}' -d path/to/index.dump
For each schema separate daemons should be used.
cgrdb init -c '{"host": "localhost", "password": "your password", "user": "postgres"}'
Note: connection config is JSON string with arguments acceptable by psycopg2
cgrdb create -c '{"host": "localhost", "password": "your password", "user": "postgres"}'
-n 'schema_name'
-f 'path/to/cartridge.parameters. see example config.json}'
Note: database admin rights required (postgres user by default)
Note: schema 'schema_name' will be dropped if exists and not proper CGRdb schema.
install postgresql (required version 10 or newer):
sudo apt install postgresql postgresql-plpython3-10
edit user:
sudo -u postgres psql
ALTER USER postgres WITH PASSWORD 'your password';
\q
uncomment and change next line in /etc/postgresql/10/main/postgresql.conf
deadlock_timeout = 10s
restart postgres
sudo systemctl restart postgresql
install CGRtools, StructureFingerprint into system or virtual environment accessible for postgres user.
sudo pip3 install CGRtools StructureFingerprint
Note: virtual environment should contain in bin directory activate_this.py script.
2017-2021 Ramil Nugmanov [email protected]
- Adelia Fatykhova [email protected]
- Salavat Zabirov [email protected]
React
Typescript
Django
Laravel
Facebook
Microsoft
Google
Alibaba
D3
Tencent