chemdiff

Organic Chemistry Toolkit Utilities

Install

All systems
curl cmd.cat/chemdiff.sh
Debian Debian
apt-get install indigo-utils
Ubuntu
apt-get install indigo-utils
image/svg+xml Kali Linux
apt-get install indigo-utils
Windows (WSL2)
sudo apt-get update sudo apt-get install indigo-utils
Raspbian
apt-get install indigo-utils
Dockerfile
dockerfile.run/chemdiff

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)