Paket: indigo-utils (1.2.3-3.1)

[ Quellcode: indigo  ]

Organic Chemistry Toolkit Utilities

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 following utilities:

 * indigo-depict: Molecule and reaction rendering utility
 * indigo-cano: Canonical SMILES generator
 * indigo-deco: R-Group deconvolution utility
 * chemdiff: Visual comparison of two SDF or SMILES files (needs the JAVA
   libraries)

Andere Pakete mit Bezug zu indigo-utils

• dep: libc6 (>= 2.7)

  GNU-C-Bibliothek: Laufzeitbibliotheken
  auch ein virtuelles Paket, bereitgestellt durch libc6-udeb

• dep: libindigo0d (>= 1.2.3)

  Organic Chemistry Toolkit

• rec: libindigo-java

  Organic Chemistry Toolkit (Java package)

indigo-utils herunterladen

Download für alle verfügbaren Architekturen

Architektur	Paketgröße	Größe (installiert)	Dateien
i386	35,7 kB	124,0 kB	[Liste der Dateien]