[ 源代码: rdkit ]
软件包: librdkit1 (201603.5+dfsg-1ubuntu1)
librdkit1 的相关链接
Trisquel 的资源:
下载源码包 rdkit:
- [rdkit_201603.5+dfsg-1ubuntu1.dsc]
- [rdkit_201603.5+dfsg.orig.tar.xz]
- [rdkit_201603.5+dfsg-1ubuntu1.debian.tar.xz]
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
外部的资源:
- 主页 [www.rdkit.org]
相似软件包:
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 alogrithm 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.
其他与 librdkit1 有关的软件包
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- dep: libboost-python1.65.1
- Boost.Python Library
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- dep: libboost-regex1.65.1
- regular expression library for C++
-
- dep: libboost-serialization1.65.1
- serialization library for C++
-
- dep: libboost-system1.65.1
- Operating system (e.g. diagnostics support) library
-
- dep: libboost-thread1.65.1
- portable C++ multi-threading
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- dep: libc6 (>= 2.4)
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libgcc1 (>= 1:4.2)
- GCC support library
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- dep: libpython2.7 (>= 2.7)
- Shared Python runtime library (version 2.7)
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3