[ 原始碼: rdkit ]
套件: librdkit1 (201909.1-2ubuntu5)
librdkit1 的相關超連結
Trisquel 的資源:
下載原始碼套件 rdkit:
維護者:
Original Maintainers:
- Debichem Team (郵件存檔)
- Michael Banck
外部的資源:
- 主頁 [www.rdkit.org]
相似套件:
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.
其他與 librdkit1 有關的套件
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- dep: libboost-iostreams1.71.0
- Boost.Iostreams Library
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- dep: libboost-python1.71.0
- Boost.Python Library
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- dep: libboost-python1.71.0-py38
- 本虛擬套件由這些套件提供: libboost-python1.71.0
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- dep: libboost-regex1.71.0-icu66
- 本虛擬套件由這些套件提供: libboost-regex1.71.0
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- dep: libboost-serialization1.71.0
- serialization library for C++
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- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
同時作為一個虛擬套件由這些套件提供: libc6-udeb
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- dep: libgcc-s1 (>= 3.4) [amd64]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libpython3.8 (>= 3.8.2)
- Shared Python runtime library (version 3.8)
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- dep: libschroedinger-coordgenlibs1
- 2D coordinate generation for chemical compounds
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- dep: libschroedinger-maeparser1
- parser for Schrödinger Maestro files
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- dep: libstdc++6 (>= 9)
- GNU Standard C++ Library v3