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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

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Tool for finding similar chemical compounds based on their smiles representation

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  • Python 96.3%
  • Dockerfile 3.5%
  • Shell 0.2%