[ Bron: indigo ]
Pakket: python3-indigo (1.2.3-3.1)
Verwijzigingen voor python3-indigo
Debian bronnen:
Het bronpakket indigo downloaden:
Beheerders:
Externe bronnen:
- Homepage [lifescience.opensource.epam.com]
Vergelijkbare pakketten:
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.
Andere aan python3-indigo gerelateerde pakketten
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- dep: libindigo0d (>= 1.2.3-3.1)
- Organic Chemistry Toolkit
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- dep: python3
- interactive high-level object-oriented language (default python3 version)