| FileSize | 147456 |
| MD5 | D490901F96AEE53C10AD9A7F28FBDCC3 |
| 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | python-chemfp |
| PackageSection | python |
| PackageVersion | 1.1p1-2 |
| SHA-1 | 354CFE3A6AE67C62BD2F8CF7F910D16D19D79A17 |
| SHA-256 | 7351526364BD59562BA6787AC56301F4DDF7E922A45FBD6E138C9E3DFAE59154 |