Package: librdkit1 (202209.3-1)

[ Source: 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.

Tags: Role: Shared Library

Other Packages Related to 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-py311

  virtual package provided by libboost-python1.74.0

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

  serialization library for C++

• dep: libc6 (>= 2.34)

  GNU C könyvtár: megosztott könyvtárak
  also a virtual package provided by libc6-udeb

• dep: libcairo2 (>= 1.4.10)

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.1)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  FreeType 2 font engine, shared library files

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

  GCC támogató programkönyvtár

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

  dep: libgcc-s1 (>= 3.4.4) [ppc64el]

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

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

• dep: libmaeparser1 (>= 1.3.0)

  parser for Schrödinger Maestro files

• dep: libpython3.11 (>= 3.11.0)

  Shared Python runtime library (version 3.11)

• dep: libstdc++6 (>= 12)

  GNU Standard C++ Library v3

Download librdkit1

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	4,191.7 kB	18,559.0 kB	[list of files]
arm64	3,647.0 kB	18,975.0 kB	[list of files]
armel	3,528.9 kB	17,770.0 kB	[list of files]
armhf	3,551.0 kB	14,250.0 kB	[list of files]
i386	4,359.6 kB	18,566.0 kB	[list of files]
mips64el	3,477.6 kB	22,592.0 kB	[list of files]
mipsel	3,486.0 kB	21,287.0 kB	[list of files]
ppc64el	4,125.5 kB	23,327.0 kB	[list of files]
s390x	3,701.0 kB	18,627.0 kB	[list of files]