Paket: python3-rdkit (202309.3-6) [debports]

[ Quellcode:  ]

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-iostreams1.83.0 (>= 1.83.0)

  Boost.Iostreams-Bibliothek

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

  Die Bibliothek Boost.Python

• dep: libboost-python1.83.0-py312

  virtuelles Paket, bereitgestellt durch libboost-python1.83.0

• dep: libboost-regex1.83.0-icu72

  virtuelles Paket, bereitgestellt durch libboost-regex1.83.0

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

  Serialisierungsbibliothek für C++

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

  Betriebssystemsbibliothek (etwa Unterstützung der Diagnostik)

• dep: libc6 (>= 2.32)

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

• dep: libcairo2 (>= 1.4.10)

  2D-Vektorgrafikbibliothek Cairo

• dep: libcoordgen3 (>= 3.0.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  Schrift-Engine FreeType 2, Laufzeitbibliothek

• dep: libgcc-s1 (>= 3.4)

  GCC Support-Bibliothek

• 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: librdkit1t64 (>= 202309.3)

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

• dep: libstdc++6 (>= 14)

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

• 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

  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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