Пакет: python3-rdkit (202309.3-3build2)

Връзки за python3-rdkit

Ресурси за Trisquel:

Изтегляне на пакет-източник rdkit.

Отговорник:

Ubuntu Developers (Пощенски архив)

Original Maintainers:

Debichem Team (Пощенски архив)
Michael Banck

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.

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dep: libgcc-s1 (>= 3.0) [не armhf, riscv64]

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dep: libgcc-s1 (>= 3.4) [riscv64]

dep: libgcc-s1 (>= 3.5) [armhf]
dep: libpython3.12t64 (>= 3.12.1)

Shared Python runtime library (version 3.12)
dep: librdkit1 (>= 202309.3)

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dep: libstdc++6 (>= 13.1)

GNU Standard C++ Library v3
dep: python3

interactive high-level object-oriented language (default python3 version)

dep: python3 (<< 3.13)

dep: python3 (>= 3.12~)
dep: python3-numpy (>= 1:1.25.0)

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dep: python3-numpy-abi9

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sug: rdkit-doc

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Изтегляне на python3-rdkit

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	4 576,9 кБ	31089 кБ	[списък на файловете]
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riscv64	4 479,9 кБ	24681 кБ	[списък на файловете]

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