Paket: python-rdkit (201212-1) [debports]

[ Kaynak:  ]

Collection of cheminformatics and machine-learning software

RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:

 * Chemical reaction handling and transforms
 * Substructure searching with SMARTS
 * Canonical SMILES
 * Molecule-molecule alignment
 * Large number of descriptors
 * Fragmentation using RECAP rules
 * 2D coordinate generation and depiction
 * 3D coordinate generation using geometry embedding
 * UFF forcefield
 * Calculation of (R/S) stereochemistry codes
 * Pharmacophore searching
 * Calculation of shape similarity
 * Atom pairs and topological torsions fingerprints
 * Feature maps and feature-maps vectors
 * Machine-learning algorithms
 * Gasteiger-Marsili partial charge calculation

File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary format.

python-rdkit ile İlgili Diğer Paketler

• dep: libboost-python1.49.0 (>= 1.49.0-1)

  Paket mevcut değil

• dep: libboost-regex1.49.0 (>= 1.49.0-1)

  Paket mevcut değil

• dep: libc6 (>= 2.13)

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

• dep: libgcc1 (>= 1:4.1.1)

  Paket mevcut değil

• dep: libpython2.7 (>= 2.7)

  Paket mevcut değil

• dep: librdkit1

  Collection of cheminformatics and machine-learning software (shared libraries)

• dep: libstdc++6 (>= 4.6)

  GNU Standard C++ Library v3

• dep: python (<< 2.8)

  Paket mevcut değil

  dep: python (>= 2.7)

• dep: python-numpy (>= 1:1.6.1)

  Paket mevcut değil

• dep: python-numpy-abi9

  Paket mevcut değil

• dep: python-support (>= 0.90.0)

  Paket mevcut değil

• dep: rdkit-data

  Collection of cheminformatics and machine-learning software (data files)

• sug: rdkit-doc

  Collection of cheminformatics and machine-learning software (documentation)

python-rdkit indir

Tüm mevcut mimariler için indir

Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
sh4 (resmi olmayan port)	2.746,1 kB	9.837,0 kB	[dosya listesi]