Package: librdkit1t64 (202409.2-2)

[ 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.

Other Packages Related to librdkit1t64

• dep: libboost-iostreams1.83.0 (>= 1.83.0)

  Boost.Iostreams Library

• dep: libboost-python1.83.0 (>= 1.83.0)

  Boost.Python Library

• dep: libboost-python1.83.0-py312

  virtual package provided by libboost-python1.83.0

• dep: libboost-serialization1.83.0 (>= 1.83.0)

  serialization library for C++

• dep: libc6 (>= 2.38)

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libcairo2 (>= 1.4.10)

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 4.3)

  GCC support library

• dep: libinchi1.07 (>= 1.07.1+dfsg)

  International Chemical Identifier (InChI) algorithm (library)

• dep: libmaeparser1 (>= 1.3.1)

  parser for Schrödinger Maestro files

• dep: libstdc++6 (>= 14)

  GNU Standard C++ Library v3

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