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[ 原始碼: rdkit  ]

套件:librdkit-dev(201403-1)

librdkit-dev 的相關連結

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下載原始碼套件 rdkit

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Collection of cheminformatics and machine-learning software (development files)

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.

This package contains the header files.

標籤: 軟體開發: 函式庫, 角色: 開發用函式庫

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