Пакет: librdkit1 (201909.1-2ubuntu5)
Ссылки для librdkit1
Ресурсы Trisquel:
Исходный код rdkit:
Сопровождающий:
Original Maintainers:
- Debichem Team (Почтовый архив)
- Michael Banck
Внешние ресурсы:
- Сайт [www.rdkit.org]
Подобные пакеты:
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.
Другие пакеты, относящиеся к librdkit1
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-
- dep: libboost-iostreams1.71.0
- Boost.Iostreams Library
-
- dep: libboost-python1.71.0
- Boost.Python Library
-
- dep: libboost-python1.71.0-py38
- виртуальный пакет, предоставляемый libboost-python1.71.0
-
- dep: libboost-regex1.71.0-icu66
- виртуальный пакет, предоставляемый libboost-regex1.71.0
-
- dep: libboost-serialization1.71.0
- serialization library for C++
-
- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
также виртуальный пакет, предоставляемый libc6-udeb
-
- dep: libgcc-s1 (>= 3.4) [amd64]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
-
- dep: libpython3.8 (>= 3.8.2)
- Shared Python runtime library (version 3.8)
-
- dep: libschroedinger-coordgenlibs1
- 2D coordinate generation for chemical compounds
-
- dep: libschroedinger-maeparser1
- parser for Schrödinger Maestro files
-
- dep: libstdc++6 (>= 9)
- GNU Standard C++ Library v3
Загрузка librdkit1
Архитектура | Размер пакета | В установленном виде | Файлы |
---|---|---|---|
amd64 | 3 002,4 Кб | 13923 Кб | [список файлов] |
armhf | 2 575,3 Кб | 9272 Кб | [список файлов] |