python-chemfp 1.1p1-2.1 (amd64 binary) in ubuntu bionic
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
Details
- Package version:
- 1.1p1-2.1
- Status:
- Published
- Component:
- universe
- Priority:
- Optional
Downloadable files
amd64 build of chemfp 1.1p1-2.1 in ubuntu vivid PROPOSED produced
these files:
- python-chemfp_1.1p1-2.1_amd64.deb (155.7 KiB)
Package relationships
- Provides:
- python2.7-chemfp
- Recommends: