indigo-cano
Organic Chemistry Toolkit Utilities
Install
- All systems
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curl cmd.cat/indigo-cano.sh
- Debian
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apt-get install indigo-utils - Ubuntu
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apt-get install indigo-utils - Kali Linux
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apt-get install indigo-utils - Windows (WSL2)
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sudo apt-get updatesudo apt-get install indigo-utils - Raspbian
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apt-get install indigo-utils - Dockerfile
- dockerfile.run/indigo-cano
indigo-utils
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)