Package: python-chemfp (1.1p1-2.1)

[ Source: 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

Other Packages Related to python-chemfp

• dep: libc6 (>= 2.14) [amd64]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.4) [i386]

• dep: libgomp1 (>= 4.9)

  GCC OpenMP (GOMP) support library

• dep: python (<< 2.8)

  interactive high-level object-oriented language (Python2 version)

  dep: python (>= 2.7)

• rec: python-openbabel

  Chemical toolbox library (python bindings)

• rec: python-rdkit

  Collection of cheminformatics and machine-learning software

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Architecture	Package Size	Installed Size	Files
amd64	159.4 kB	797.0 kB	[list of files]
i386	161.5 kB	745.0 kB	[list of files]