Paket: python3-rdkit (202309.3-5)

[ 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-python1.83.0 (>= 1.83.0)

  Die Bibliothek Boost.Python

• dep: libboost-python1.83.0-py312

  virtuelles Paket, bereitgestellt durch libboost-python1.83.0

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

  Serialisierungsbibliothek für C++

• dep: libc6 (>= 2.32) [s390x]

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

  dep: libc6 (>= 2.34) [nicht s390x]

• dep: libcairo2 (>= 1.4.10)

  2D-Vektorgrafikbibliothek Cairo

• dep: libcoordgen3 (>= 3.0.2)

  2D coordinate generation for chemical compounds

• dep: libgcc-s1 (>= 3.0) [nicht armel, armhf, i386, riscv64]

  GCC Support-Bibliothek

  dep: libgcc-s1 (>= 3.4) [riscv64]

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

  dep: libgcc-s1 (>= 4.2) [i386]

• 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)

python3-rdkit herunterladen

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Architektur	Paketgröße	Größe (installiert)	Dateien
amd64	4.502,1 kB	31.121,0 kB	[Liste der Dateien]
arm64	4.236,1 kB	32.335,0 kB	[Liste der Dateien]
armel	3.652,9 kB	22.784,0 kB	[Liste der Dateien]
armhf	3.757,2 kB	20.252,0 kB	[Liste der Dateien]
i386	4.310,5 kB	25.218,0 kB	[Liste der Dateien]
mips64el	3.863,8 kB	34.494,0 kB	[Liste der Dateien]
ppc64el	4.362,4 kB	34.957,0 kB	[Liste der Dateien]
riscv64	4.463,9 kB	28.693,0 kB	[Liste der Dateien]
s390x	4.349,6 kB	30.619,0 kB	[Liste der Dateien]