Balík: librdkit1t64 (202309.3-6) [debports]

[ Zdroj:  ]

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.

Ostatné balíky súvisiace s balíkom librdkit1t64

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

  knižnica Boost.Iostreams

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

  knižnica Boost.Python

• dep: libboost-python1.83.0-py312

  virtuálny balík poskytovaný balíkom libboost-python1.83.0

• dep: libboost-regex1.83.0-icu72

  virtuálny balík poskytovaný balíkom libboost-regex1.83.0

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

  knižnica na serializáciu pre C++

• dep: libboost-system1.83.0 (>= 1.83.0)

  knižnica operačného systému (napr. podpora diagnostiky)

• dep: libc6 (>= 2.38)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6-udeb

• dep: libcairo2 (>= 1.4.10)

  2D vektorová grafická knižnica Cairo

• dep: libcoordgen3 (>= 3.0.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  správa písiem FreeType 2 - zdieľané knižnice

• dep: libgcc-s1 (>= 3.4)

  podporná knižnica GCC

• dep: libinchi1.07 (>= 1.07.1+dfsg)

  International Chemical Identifier (InChI) algorithm (library)

• dep: libmaeparser1 (>= 1.3.1)

  parser for Schrödinger Maestro files

• dep: libpython3.12t64 (>= 3.12.1)

  Shared Python runtime library (version 3.12)

• dep: libstdc++6 (>= 14)

  štandardná knižnica C++ GNU v3

Stiahnuť librdkit1t64

Stiahnuť pre všetky dostupné architektúry

Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
sparc64 (neoficiálny port)	4,127.9 kB	64,288.0 kB	[zoznam súborov]