Balík: librdkit1 (202109.2-1build1)

Odkazy pre librdkit1

Zdroje Trisquel:

Stiahnuť zdrojový balík rdkit:

Správca:

Debichem Team (Konferencia)

Original Maintainers:

Debichem Team (Konferencia)
Michael Banck

Externé zdroje:

Domovská stránka [www.rdkit.org]

Podobné balíky:

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.

Ostatné balíky súvisiace s balíkom librdkit1

závisí

odporúča

navrhuje

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

Boost.Iostreams Library
dep: libboost-python1.74.0 (>= 1.74.0)

Boost.Python Library
dep: libboost-serialization1.74.0 (>= 1.74.0)

serialization library for C++
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
tiež virtuálny balík poskytovaný balíkom libc6-udeb
dep: libcairo2 (>= 1.4.10)

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.0)

2D coordinate generation for chemical compounds
dep: libfreetype6 (>= 2.2.1)

FreeType 2 font engine, shared library files
dep: libgcc-s1 (>= 3.0) [arm64, ppc64el]

GCC support library

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

dep: libgcc-s1 (>= 3.5) [armhf]
dep: libmaeparser1 (>= 1.2.4)

parser for Schrödinger Maestro files
dep: libpython3.10 (>= 3.10.0)

Shared Python runtime library (version 3.10)
dep: libstdc++6 (>= 11)

GNU Standard C++ Library v3

Stiahnuť librdkit1

Stiahnuť pre všetky dostupné architektúry
Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
amd64	4,092.4 kB	17342 kB	[zoznam súborov]
arm64	3,775.8 kB	15825 kB	[zoznam súborov]
armhf	3,601.8 kB	11527 kB	[zoznam súborov]
ppc64el	4,585.3 kB	22473 kB	[zoznam súborov]

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