Paketti: python-rdkit (201809.1+dfsg-6)

[ Source: 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.

Muut pakettiin python-rdkit liittyvät paketit

• dep: fonts-freefont-ttf

  Freefont Serif, Sans and Mono Truetype fonts

• dep: libboost-python1.67.0

  Boost.Python Library

• dep: libboost-serialization1.67.0

  serialization library for C++

• dep: libc6 (>= 2.14) [amd64]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

  dep: libc6 (>= 2.17) [arm64]

  dep: libc6 (>= 2.4) [armhf, i386]

• dep: libgcc1 (>= 1:3.0) [amd64, arm64]

  GCC:n apukirjasto

  dep: libgcc1 (>= 1:3.5) [armhf]

  dep: libgcc1 (>= 1:4.2) [i386]

• dep: libpython2.7 (>= 2.7)

  Shared Python runtime library (version 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)

  GNU standardi C++ -kirjasto, versio 3

• dep: python

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

  dep: python (<< 2.8)

  dep: python (>= 2.7~)

• dep: python-numpy (>= 1:1.16.0~rc1)

  Numerical Python adds a fast array facility to the Python language

• dep: python-numpy-abi9

  näennäispaketti, jonka toteuttaa python-numpy

• dep: rdkit-data

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

• sug: rdkit-doc

  Collection of cheminformatics and machine-learning software (documentation)

Imuroi python-rdkit

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	2,871.5 kt	17,279.0 kt	[tiedostoluettelo]
arm64	2,742.9 kt	16,884.0 kt	[tiedostoluettelo]
armhf	2,595.7 kt	13,392.0 kt	[tiedostoluettelo]
i386	2,941.3 kt	16,521.0 kt	[tiedostoluettelo]