Пакет: python-chemfp (1.1p1-2.1)

[ Източник: 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

Други пакети, свързани с python-chemfp

• dep: libc6 (>= 2.14) [amd64]

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от 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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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	159,4 кБ	797,0 кБ	[списък на файловете]
i386	161,5 кБ	745,0 кБ	[списък на файловете]