| FileSize | 116568 |
| MD5 | 489F4695149059F47D2869994DF2E549 |
| 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 | 1.0-1 |
| SHA-1 | 27B4A07C3B571091800272CE61565F4B139D3D12 |
| SHA-256 | 4214AD8686B0F40950673AD68B118DF25C2064113EEBE6940E4709019402D31A |