Paket: python3-rdkit (202209.3-1)

[ Quellcode: 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.

Andere Pakete mit Bezug zu python3-rdkit

• dep: fonts-freefont-ttf

  TrueType-Schriften (Serif, Sans und Mono)

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

  Die Bibliothek Boost.Python

• dep: libboost-python1.74.0-py311

  virtuelles Paket, bereitgestellt durch libboost-python1.74.0

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

  Serialisierungsbibliothek für C++

• dep: libc6 (>= 2.34)

  GNU-C-Bibliothek: Laufzeitbibliotheken
  auch ein virtuelles Paket, bereitgestellt durch libc6-udeb

• dep: libcairo2 (>= 1.4.10)

  2D-Vektorgrafikbibliothek Cairo

• dep: libcoordgen3 (>= 3.0.1)

  2D coordinate generation for chemical compounds

• dep: libgcc-s1 (>= 3.5)

  GCC Support-Bibliothek

• dep: libmaeparser1 (>= 1.3.0)

  parser for Schrödinger Maestro files

• dep: libpython3.11 (>= 3.11.0)

  Shared Python runtime library (version 3.11)

• dep: librdkit1 (>= 202209.3)

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

• dep: libstdc++6 (>= 11)

  GNU-Implementierung der Standard-C++-Bibliothek (Version 3)

• dep: python3

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

  dep: python3 (<< 3.12)

  dep: python3 (>= 3.11~)

• dep: python3-numpy (>= 1:1.22.0)

  Schnelle Array-Einrichtung für die Sprache Python 3

• dep: python3-numpy-abi9

  virtuelles Paket, bereitgestellt durch 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)

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