ob2fps

cheminformatics fingerprints file formats and tools

Install

All systems
curl cmd.cat/ob2fps.sh
Debian Debian
apt-get install python-chemfp
Ubuntu
apt-get install python-chemfp
image/svg+xml Kali Linux
apt-get install python-chemfp
Windows (WSL2)
sudo apt-get update sudo apt-get install python-chemfp
Raspbian
apt-get install python-chemfp

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