Paquet : librdkit1 (202209.3-1 et autres) [debports]

[ Paquet source :  ]

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.

Autres paquets associés à librdkit1

• dep: libboost-iostreams1.74.0 (>= 1.74.0) [hppa, riscv64]

  bibliothèque Boost.Iostreams

• dep: libboost-python1.49.0 (>= 1.49.0-1) [sh4, x32]

  Paquet indisponible

• dep: libboost-python1.74.0 (>= 1.74.0) [hppa, riscv64]

  bibliothèque Boost.Python

• dep: libboost-python1.74.0-py311 [riscv64]

  paquet virtuel fourni par libboost-python1.74.0

• dep: libboost-python1.74.0-py39 [hppa]

  Paquet indisponible

• dep: libboost-regex1.49.0 (>= 1.49.0-1) [sh4, x32]

  Paquet indisponible

• dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa, riscv64]

  bibliothèque de sérialisation pour C++

• dep: libc6 (>= 2.13) [sh4]

  bibliothèque C GNU : bibliothèques partagées
  un paquet virtuel est également fourni par libc6-udeb

  dep: libc6 (>= 2.16) [x32]

  dep: libc6 (>= 2.29) [hppa]

  dep: libc6 (>= 2.34) [riscv64]

• dep: libcairo2 (>= 1.4.10) [riscv64]

  Bibliothèque graphique vectorielle Cairo 2D

• dep: libcoordgen3 (>= 3.0.0) [hppa]

  2D coordinate generation for chemical compounds

  dep: libcoordgen3 (>= 3.0.1) [riscv64]

• dep: libfreetype6 (>= 2.2.1) [hppa, riscv64]

  moteur de fontes FreeType 2, fichiers de bibliothèques partagées

• dep: libgcc-s1 (>= 3.4) [riscv64]

  bibliothèque de prise en charge de GCC

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  bibliothèque de prise en charge de GCC

• dep: libgcc1 [x32]

  Paquet indisponible

  dep: libgcc1 (>= 1:4.2.1) [sh4]

• dep: libmaeparser1 (>= 1.2.4) [hppa]

  parser for Schrödinger Maestro files

  dep: libmaeparser1 (>= 1.3.0) [riscv64]

• dep: libpython2.7 (>= 2.7) [sh4, x32]

  Paquet indisponible

• dep: libpython3.11 (>= 3.11.0) [riscv64]

  Shared Python runtime library (version 3.11)

• dep: libpython3.9 (>= 3.9.1) [hppa]

  Paquet indisponible

• dep: libstdc++6 [x32]

  bibliothèque standard C++ de GNU v3

  dep: libstdc++6 (>= 12) [riscv64]

  dep: libstdc++6 (>= 4.6) [sh4]

  dep: libstdc++6 (>= 9) [hppa]

Télécharger librdkit1

Télécharger pour toutes les architectures proposées

Architecture	Version	Taille du paquet	Espace occupé une fois installé	Fichiers
hppa (portage non officiel)	202009.5-2	3 512,0 ko	17 194,0 ko	[liste des fichiers]
riscv64 (portage non officiel)	202209.3-1	3 925,3 ko	15 642,0 ko	[liste des fichiers]
sh4 (portage non officiel)	201212-1	2 234,2 ko	5 264,0 ko	[liste des fichiers]
x32 (portage non officiel)	201212-1	1 968,8 ko	4 728,0 ko	[liste des fichiers]