Pakket: librdkit1 (202009.4-1)

[ Bron: 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.

Tags: Role: Shared Library

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• dep: libboost-python1.74.0-py39

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

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• dep: libc6 (>= 2.29)

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• dep: libcoordgen1 (>= 1.4.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

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

  GCC support bibliotheek

  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)

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• dep: libpython3.9 (>= 3.9.0~b4)

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• dep: libstdc++6 (>= 10.2) [armel]

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librdkit1 downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
amd64	3.445,3 kB	15.739,0 kB	[overzicht]
arm64	2.999,8 kB	14.565,0 kB	[overzicht]
armel	2.881,0 kB	13.425,0 kB	[overzicht]
armhf	2.924,8 kB	10.577,0 kB	[overzicht]
i386	3.561,3 kB	15.541,0 kB	[overzicht]
mips64el	2.850,8 kB	17.469,0 kB	[overzicht]
mipsel	2.857,4 kB	16.210,0 kB	[overzicht]
ppc64el	3.399,9 kB	19.768,0 kB	[overzicht]
s390x	3.049,8 kB	15.627,0 kB	[overzicht]