khyurri / pubchem-finder

Tool for finding similar chemical compounds based on their smiles representation

pubchem-finder

Tool for finding chemical molecules, compounds, reactions, etc in PubChem (https://pubchem.ncbi.nlm.nih.gov/)

pubchem-crawler

Download full pubchem dump

python3 pubchem-crawler/crawl.py download --pubchem-dir=/huge/disk

Index pubchem dump into Elasticsearch

docker-compose -f elastic/docker-compose.yml up 
python3 pubchem-crawler/crawl.py extract --database=elastic --elastic-no-verify-certs