Balík: python-rdkit (201809.1+dfsg-6)

[ Zdroj: rdkit  ]

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 molecular descriptors, including topological,
   compositional, EState, SlogP/SMR, VSA and Feature-map vectors
 * Fragmentation using RECAP rules
 * 2D coordinate generation and depiction, including constrained depiction
 * 3D coordinate generation using geometry embedding
 * UFF and MMFF94 forcefields
 * Chirality support, including calculation of (R/S) stereochemistry codes
 * 2D pharmacophore searching
 * Fingerprinting, including Daylight-like, atom pairs, topological
   torsions, Morgan algorithm and MACCS keys
 * Calculation of shape similarity
 * Multi-molecule maximum common substructure
 * Machine-learning via clustering and information theory algorithms
 * Gasteiger-Marsili partial charge calculation

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

Ostatné balíky súvisiace s balíkom python-rdkit

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• dep: libboost-python1.67.0

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• dep: libboost-serialization1.67.0

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• dep: libc6 (>= 2.4)

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• dep: libgcc1 (>= 1:3.5)

  podporná knižnica GCC

• dep: libpython2.7 (>= 2.7)

  zdieľaná dynamická knižnica Pythonu (verzia 2.7)

• dep: librdkit1

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

• dep: libschroedinger-coordgenlibs1

  2D coordinate generation for chemical compounds

• dep: libschroedinger-maeparser1

  parser for Schrödinger Maestro files

• dep: libstdc++6 (>= 6)

  štandardná knižnica C++ GNU v3

• dep: python

  interaktívny vysokoúrovňový objektovo orientovaný jazyk (verzia python2)

  dep: python (<< 2.8)

  dep: python (>= 2.7~)

• dep: python-numpy (>= 1:1.16.0~rc1)

  Numerical Python pridáva schopnosti rýchlych polí do jazyka Python

• dep: python-numpy-abi9

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• dep: rdkit-data

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

• sug: rdkit-doc

  Collection of cheminformatics and machine-learning software (documentation)

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