Paket: librdkit1 (202009.4-1)

[ 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-iostreams1.74.0 (>= 1.74.0)

  Boost.Iostreams Library

• dep: libboost-python1.74.0 (>= 1.74.0)

  Boost.Python Library

• dep: libboost-python1.74.0-py39

  virtuellt paket som tillhandahålls av libboost-python1.74.0

• dep: libboost-serialization1.74.0 (>= 1.74.0)

  serialization library for C++

• dep: libc6 (>= 2.29)

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

• dep: libcoordgen1 (>= 1.4.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 3.0) [arm64, ppc64el, s390x]

  GCC stödbibliotek

  dep: libgcc-s1 (>= 3.4) [amd64, mips64el]

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

  dep: libgcc-s1 (>= 4.2) [i386, mipsel]

• dep: libmaeparser1 (>= 1.2.4)

  parser for Schrödinger Maestro files

• dep: libpython3.9 (>= 3.9.0~b4)

  Shared Python runtime library (version 3.9)

• dep: libstdc++6 (>= 10.2) [armel]

  GNU standardbibliotek v3 för C++

  dep: libstdc++6 (>= 9) [ej armel]

Hämta librdkit1

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	3.445,3 kbyte	15.739,0 kbyte	[filförteckning]
arm64	2.999,8 kbyte	14.565,0 kbyte	[filförteckning]
armel	2.881,0 kbyte	13.425,0 kbyte	[filförteckning]
armhf	2.924,8 kbyte	10.577,0 kbyte	[filförteckning]
i386	3.561,3 kbyte	15.541,0 kbyte	[filförteckning]
mips64el	2.850,8 kbyte	17.469,0 kbyte	[filförteckning]
mipsel	2.857,4 kbyte	16.210,0 kbyte	[filförteckning]
ppc64el	3.399,9 kbyte	19.768,0 kbyte	[filförteckning]
s390x	3.049,8 kbyte	15.627,0 kbyte	[filförteckning]