Пакет: python-rdkit (201809.1+dfsg-6)

Връзки за python-rdkit

Ресурси за Debian:

Изтегляне на пакет-източник rdkit.

Отговорници:

Външни препратки:

Начална страница [www.rdkit.org]

Подобни пакети:

Collection of cheminformatics and machine-learning software

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.

Други пакети, свързани с python-rdkit

зависимости

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enhances

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dep: libc6 (>= 2.17)

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dep: libgcc1 (>= 1:3.0)

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dep: libpython2.7 (>= 2.7)

Shared Python runtime library (version 2.7)
dep: librdkit1

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dep: libschroedinger-coordgenlibs1

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dep: libschroedinger-maeparser1

parser for Schrödinger Maestro files
dep: libstdc++6 (>= 6)

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dep: python

interactive high-level object-oriented language (Python2 version)

dep: python (<< 2.8)

dep: python (>= 2.7~)
dep: python-numpy (>= 1:1.16.0~rc1)

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dep: python-numpy-abi9

виртуален пакет, предлаган от python-numpy
dep: rdkit-data

Collection of cheminformatics and machine-learning software (data files)

sug: rdkit-doc

Collection of cheminformatics and machine-learning software (documentation)

Изтегляне на python-rdkit

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
arm64	2 742,9 кБ	16 884,0 кБ	[списък на файловете]