Chemical cartridge for reactions and molecules.
Stable version
pip install CGRdb[postgres]
or
pip install CGRdb[postgres_cffi]
DEV version
pip install -U git+https://github.com/stsouko/CGRdb.git@master#egg=CGRdb[postgres]
or
pip install -U git+https://github.com/stsouko/CGRdb.git@master#egg=CGRdb[postgres_cffi]
initialize CGRdb [after postgres setup only] [need only once]
cgrdb init -p 'your password' # use -h argument for help printing
create database [required empty schema 'schema_name' in db]
cgrdb create -p 'your password' -n 'schema_name' # use -h argument for help printing
install postgresql (required version 10):
sudo apt install postgresql postgresql-server-dev-10 postgresql-plpython3-10
edit user:
sudo -u postgres psql
and type:
ALTER USER postgres WITH PASSWORD 'your password';
\q
build patched smlar extension:
git clone https://github.com/stsouko/smlar.git
cd smlar
sudo su
export USE_PGXS=1
make
install by checkinstall:
sudo apt install checkinstall
checkinstall -D
or
make install
uncomment and change next line in /etc/postgresql/10/main/postgresql.conf
deadlock_timeout = 10s
add line into /etc/postgresql/10/main/environment
PATH = '/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin'
restart postgres
sudo systemctl restart postgresql
install CGRtools, CIMtools and compress-pickle into system
sudo pip3 install compress-pickle
sudo pip3 install git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools
sudo pip3 install git+https://github.com/stsouko/CIMtools.git@master#egg=CIMtools
2017-2020 Ramil Nugmanov nougmanoff@protonmail.com
- Adelia Fatykhova adelik21979@gmail.com
- Salavat Zabirov zab.sal42@gmail.com