Paket: librdkit1 (202209.3-1 och andra) [debports]

[ Källkod:  ]

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.

Andra paket besläktade med librdkit1

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

  Boost.Iostreams Library

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

  Paketet inte tillgängligt

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

  Boost.Python Library

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

  virtuellt paket som tillhandahålls av libboost-python1.74.0

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

  Paketet inte tillgängligt

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

  Paketet inte tillgängligt

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

  serialization library for C++

• dep: libc6 (>= 2.13) [sh4]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.16) [x32]

  dep: libc6 (>= 2.29) [hppa]

  dep: libc6 (>= 2.34) [riscv64]

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

  Cairo 2D vector graphics library

• 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]

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 3.4) [riscv64]

  GCC stödbibliotek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC stödbibliotek

• dep: libgcc1 [x32]

  Paketet inte tillgängligt

  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]

  Paketet inte tillgängligt

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

  Shared Python runtime library (version 3.11)

• dep: libpython3.9 (>= 3.9.1) [hppa]

  Paketet inte tillgängligt

• dep: libstdc++6 [x32]

  GNU standardbibliotek v3 för C++

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

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

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

Hämta librdkit1

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
hppa (inofficiell anpassning)	202009.5-2	3.512,0 kbyte	17.194,0 kbyte	[filförteckning]
riscv64 (inofficiell anpassning)	202209.3-1	3.925,3 kbyte	15.642,0 kbyte	[filförteckning]
sh4 (inofficiell anpassning)	201212-1	2.234,2 kbyte	5.264,0 kbyte	[filförteckning]
x32 (inofficiell anpassning)	201212-1	1.968,8 kbyte	4.728,0 kbyte	[filförteckning]