[ etiona ]
[ 原始碼: rdkit ]
套件: python-rdkit (201603.5+dfsg-1ubuntu1)
python-rdkit 的相關超連結
Trisquel 的資源:
下載原始碼套件 rdkit:
- [rdkit_201603.5+dfsg-1ubuntu1.dsc]
- [rdkit_201603.5+dfsg.orig.tar.xz]
- [rdkit_201603.5+dfsg-1ubuntu1.debian.tar.xz]
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
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.
其他與 python-rdkit 有關的套件
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- dep: fonts-freefont-ttf
- Freefont Serif, Sans and Mono Truetype fonts
-
- dep: libboost-python1.65.1
- Boost.Python Library
-
- 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
同時作為一個虛擬套件由這些套件提供: libc6-udeb
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- dep: libgcc1 (>= 1:3.0)
- GCC support library
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- dep: libpython2.7 (>= 2.7)
- Shared Python runtime library (version 2.7)
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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- dep: python
- interactive high-level object-oriented language (default version)
- dep: python (<< 2.8)
- dep: python (>= 2.7~)
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- dep: python-numpy (>= 1:1.13.1)
- Numerical Python adds a fast array facility to the Python language
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- dep: python-numpy-abi9
- 本虛擬套件由這些套件提供: python-numpy
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- dep: rdkit-data
- Collection of cheminformatics and machine-learning software (data files)
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- sug: rdkit-doc
- Collection of cheminformatics and machine-learning software (documentation)