Balík: librdkit1 (202009.4-1)

[ Zdroj: rdkit  ]

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.

Značky: Role: Shared Library

Ostatné balíky súvisiace s balíkom librdkit1

• dep: libboost-iostreams1.74.0 (>= 1.74.0)

  knižnica Boost.Iostreams

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

  knižnica Boost.Python

• dep: libboost-python1.74.0-py39

  virtuálny balík poskytovaný balíkom libboost-python1.74.0

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

  knižnica na serializáciu pre C++

• dep: libc6 (>= 2.29)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6-udeb

• dep: libcoordgen1 (>= 1.4.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  správa písiem FreeType 2 - zdieľané knižnice

• dep: libgcc-s1 (>= 3.0) [arm64, ppc64el, s390x]

  podporná knižnica GCC

  dep: libgcc-s1 (>= 3.4) [amd64, mips64el]

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

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

• dep: libmaeparser1 (>= 1.2.4)

  parser for Schrödinger Maestro files

• dep: libpython3.9 (>= 3.9.0~b4)

  Shared Python runtime library (version 3.9)

• dep: libstdc++6 (>= 10.2) [armel]

  štandardná knižnica C++ GNU v3

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

Stiahnuť librdkit1

Stiahnuť pre všetky dostupné architektúry

Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
amd64	3,445.3 kB	15,739.0 kB	[zoznam súborov]
arm64	2,999.8 kB	14,565.0 kB	[zoznam súborov]
armel	2,881.0 kB	13,425.0 kB	[zoznam súborov]
armhf	2,924.8 kB	10,577.0 kB	[zoznam súborov]
i386	3,561.3 kB	15,541.0 kB	[zoznam súborov]
mips64el	2,850.8 kB	17,469.0 kB	[zoznam súborov]
mipsel	2,857.4 kB	16,210.0 kB	[zoznam súborov]
ppc64el	3,399.9 kB	19,768.0 kB	[zoznam súborov]
s390x	3,049.8 kB	15,627.0 kB	[zoznam súborov]