[ Bron: indigo ]
Pakket: libindigo0d (1.2.3-3build1)
Verwijzigingen voor libindigo0d
Trisquel bronnen:
Het bronpakket indigo downloaden:
Beheerder:
Original Maintainers:
- Debichem Team (Mailarchief)
- Michael Banck
Externe bronnen:
- Homepage [lifescience.opensource.epam.com]
Vergelijkbare pakketten:
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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