Пакет: python3-rdkit (202309.3-7)

[ Източник: rdkit  ]

Collection of cheminformatics and machine-learning software

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.

Други пакети, свързани с python3-rdkit

• dep: fonts-freefont-ttf

  Freefont Serif, Sans and Mono Truetype fonts

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

  Boost.Python Library

• dep: libboost-python1.83.0-py312

  виртуален пакет, предлаган от libboost-python1.83.0

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

  serialization library for C++

• dep: libc6 (>= 2.34)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libcairo2 (>= 1.4.10)

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.2)

  2D coordinate generation for chemical compounds

• dep: libgcc-s1 (>= 3.0)

  GCC support library

• dep: libpython3.12t64 (>= 3.12.1)

  Shared Python runtime library (version 3.12)

• dep: librdkit1t64 (>= 202309.3)

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

• dep: libstdc++6 (>= 14)

  GNU Standard C++ Library v3

• dep: python3

  interactive high-level object-oriented language (default python3 version)

  dep: python3 (<< 3.13)

  dep: python3 (>= 3.12~)

• dep: python3-numpy (>= 1:1.25.0)

  Fast array facility to the Python language (Python 3)

• dep: python3-numpy-abi9

  виртуален пакет, предлаган от python3-numpy

• dep: rdkit-data

  Collection of cheminformatics and machine-learning software (data files)

• sug: rdkit-doc

  Collection of cheminformatics and machine-learning software (documentation)

Изтегляне на python3-rdkit

Изтегляне за всички налични архитектури

Архитектура	Големина на пакета	Големина след инсталиране	Файлове
arm64	4 231,5 кБ	32 271,0 кБ	[списък на файловете]