[ etiona ]
[ 源代码: rdkit ]
软件包: python-rdkit (201603.5+dfsg-1ubuntu1)
python-rdkit 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
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.
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