Paket: python3-indigo (1.2.3-3.1)

[ Kaynak: 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.

python3-indigo ile İlgili Diğer Paketler

• dep: libindigo0d (>= 1.2.3-3.1)

  Organic Chemistry Toolkit

• dep: python3

  interactive high-level object-oriented language (default python3 version)

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Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
all	26,0 kB	167,0 kB	[dosya listesi]