Pakket: python-indigo (1.2.3-1)

[ Bron: indigo  ]

Organic Chemistry Toolkit (Python module)

Indigo is a C++ based organic chemistry and cheminformatics software environment. Features Include:

 * Molecule and reaction rendering including SVG support
 * Automatic layout for SMILES-represented molecules and reactions
 * Canonical (isomeric) SMILES computation
 * Exact matching, substructure matching, SMARTS matching
 * Matching of tautomers and resonance structures
 * Molecule fingerprinting, molecule similarity computation
 * Fast enumeration of SSSR rings, subtrees, and edge sugraphs
 * Molecular weight, molecular formula computation
 * R-Group deconvolution and scaffold detection
 * Computation of the exact maximum common substructure for an
   arbitrary amount of input structures
 * Combinatorial chemistry
 * Plugin support in the API

File formats Indigo support include MDL Mol, SDF, RDF, CML, SMILES and SMARTS.

This package contains the Python modules.

Andere aan python-indigo gerelateerde pakketten

• dep: libindigo0d (>= 1.2.3-1)

  Organic Chemistry Toolkit

• dep: python

  interactive high-level object-oriented language (Python2 version)

  dep: python (<< 2.8)

  dep: python (>= 2.7)

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Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
all	25,6 kB	166,0 kB	[overzicht]