Paketti: indigo-utils (1.2.3-3.1) [debports]

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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)

Muut pakettiin indigo-utils liittyvät paketit

• dep: libc6.1 (>= 2.7)

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6.1-udeb

• dep: libindigo0d (>= 1.2.3)

  Organic Chemistry Toolkit

• rec: libindigo-java

  Organic Chemistry Toolkit (Java package)

Imuroi indigo-utils

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
alpha (epävirallinen siirros)	34.7 kt	123.0 kt	[tiedostoluettelo]