[ Quellcode: indigo ]
Paket: libindigo0d (1.2.3-3.1)
Links für libindigo0d
Debian-Ressourcen:
Quellcode-Paket indigo herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [lifescience.opensource.epam.com]
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Organic Chemistry Toolkit
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.
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libindigo0d herunterladen
Architektur | Paketgröße | Größe (installiert) | Dateien |
---|---|---|---|
i386 | 2.329,3 kB | 7.676,0 kB | [Liste der Dateien] |