[ Источник: rdkit ]
Пакет: librdkit-dev (202409.2-2)
Ссылки для librdkit-dev
Ресурсы Debian:
- Сообщения об ошибках
- Developer Information
- Debian журнал изменений
- Файл авторских прав
- Отслеживание заплат Debian
Исходный код rdkit:
Сопровождающие:
- Debichem Team (Страница КК, Почтовый архив)
- Michael Banck (Страница КК)
- Andrius Merkys (Страница КК)
Внешние ресурсы:
- Сайт [www.rdkit.org]
Подобные пакеты:
Collection of cheminformatics and machine-learning software (development files)
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 header files.
Другие пакеты, относящиеся к librdkit-dev
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- dep: librdkit1t64 (= 202409.2-2)
- Collection of cheminformatics and machine-learning software (shared libraries)
Загрузка librdkit-dev
Архитектура | Размер пакета | В установленном виде | Файлы |
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mips64el | 446,3 Кб | 2 574,0 Кб | [список файлов] |