软件包：python-rdkit（201212-1） [debports]

[ 源代码：  ]

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 descriptors
 * Fragmentation using RECAP rules
 * 2D coordinate generation and depiction
 * 3D coordinate generation using geometry embedding
 * UFF forcefield
 * Calculation of (R/S) stereochemistry codes
 * Pharmacophore searching
 * Calculation of shape similarity
 * Atom pairs and topological torsions fingerprints
 * Feature maps and feature-maps vectors
 * Machine-learning algorithms
 * Gasteiger-Marsili partial charge calculation

File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary format.

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• dep: rdkit-data

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下载 python-rdkit

下载可用于所有硬件架构的

硬件架构	软件包大小	安装后大小	文件
sh4 （非官方移植版）	2,746.1 kB	9,837.0 kB	[文件列表]
x32 （非官方移植版）	2,682.4 kB	9,677.0 kB	[文件列表]