Pakket: python-rdkit (201212-1) [debports]

[ Bron:  ]

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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python-rdkit downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
sh4 (unofficial port)	2.746,1 kB	9.837,0 kB	[overzicht]
x32 (unofficial port)	2.682,4 kB	9.677,0 kB	[overzicht]