Paket: librdkit1 (201809.1+dfsg-6)

[ Källkod: rdkit  ]

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

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.

This package contains the shared libraries.

Märken: Role: Shared Library

Andra paket besläktade med librdkit1

• dep: libboost-python1.67.0

  Boost.Python Library

• dep: libboost-serialization1.67.0

  serialization library for C++

• dep: libc6 (>= 2.14) [amd64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.17) [arm64]

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

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

  GCC stödbibliotek

  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: libschroedinger-coordgenlibs1

  2D coordinate generation for chemical compounds

• dep: libschroedinger-maeparser1

  parser for Schrödinger Maestro files

• dep: libstdc++6 (>= 7)

  GNU standardbibliotek v3 för C++

Hämta librdkit1

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	2.708,5 kbyte	12.215,0 kbyte	[filförteckning]
arm64	2.400,7 kbyte	11.494,0 kbyte	[filförteckning]
armhf	2.319,7 kbyte	8.124,0 kbyte	[filförteckning]
i386	2.834,5 kbyte	12.169,0 kbyte	[filförteckning]