See also:
- CFChemDb (repository)
- rdkit-tools (repository)
- rdktools (Pypi package)
- Flask
- RDKit
- Installation (via conda recommended).
$ conda create -n rdktools -c conda-forge rdkit ipykernel
$ conda activate rdktools
(rdktools) $ conda install -c conda-forge pyvis
(rdktools) $ conda install -c conda-forge networkx=2.5
(rdktools) $ conda install -c conda-forge psycopg2
(rdktools) $ pip install pylatex
(rdktools) $ pip install flask --upgrade
(rdktools) $ pip install rdktools --upgrade
Alternately, create the rdktools environment with:
conda create -f conda/environment.yml
See also: conda/environment.yml (Create with conda env export >environment.yml.)
Test app:
(cd flask; ./Go.sh)
