rdkit2fps
cheminformatics fingerprints file formats and tools
Install
- All systems
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curl cmd.cat/rdkit2fps.sh
- Debian
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apt-get install python-chemfp - Ubuntu
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apt-get install python-chemfp - Kali Linux
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apt-get install python-chemfp - Windows (WSL2)
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sudo apt-get updatesudo apt-get install python-chemfp - Raspbian
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apt-get install python-chemfp - Dockerfile
- dockerfile.run/rdkit2fps
python-chemfp
cheminformatics fingerprints file formats and tools
Chem-fingerprints is a set of formats and related tools for the storage, exchange, and search of cheminformatics fingerprint data sets. It translates fingerprints from the OpenBabel and RDKIT and cheminformatics packages (as well as the proprietary OEChem package) into the binary FPS format. Besides Python modules, it provides the following tools: * sdf2fps - Extract fingerprint data from SD tags * ob2fps - Use OpenBabel to generate fingerprints from structures * rdkit2fps - Use RDKit to generate fingerprints from structures * oe2fps - Use OEChem/OEGraphSim to generate fingerprints from structures * simsearch - Do threshold or k-nearest neighbor Tanimoto similarity searches between two FPS files