| FileSize | 166344 |
| MD5 | A8BC748EB152DE00DE4927CEDB5E58A5 |
| PackageDescription | 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 |
| PackageMaintainer | Debichem Team <debichem-devel@lists.alioth.debian.org> |
| PackageName | python-chemfp |
| PackageSection | python |
| PackageVersion | 1.1p1-2.1+b1 |
| SHA-1 | 0B6887317DA8179B1D48481F1AE08ECD9D5B1E7A |
| SHA-256 | 67EE8605A27F1B1D2DCC74ECFE48D0A0E05DF81627B7D4C2C9ECD81D183E69BF |