Indigo - Universal Organic Chemistry Toolkit
Many applications in the cheminformatics area require visualization of molecules and calculation of structure properties. To address this common task, GGA has undertaken an initiative to develop a cheminformatics toolkit providing molecule/reaction rendering with common structure analysis and computation tools.
GGA developed and continues working on an open-source universal organic chemistry toolkit, providing a solution for the most common tasks in cheminformatics.
Indigo contains tools for end users, as well as a documented SDK for developers. Indigo is free and open source, and it is also available on a commercial basis.
Indigo is based on a cheminformatics library that incorporates a number of unique algorithms developed by GGA, as well as some standard algorithms well-known in the cheminformatics world. Since the core part of Indigo is written in C++ with no third-party code or dependencies except the ubiquitous zlib and libcairo, the toolkit provides outstanding performance and excellent portability.
The Indigo SDK does not make any restrictions for developers and can be easily integrated into the application on the Java, C#, Python, or plain C platform. Indigo makes it possible to eliminate the most common development issues, such as loading binary modules appropriate for the system, or threading issues, or stack overflows. Also, it is easy to start, as the interface is very neat. No data types besides the absolute minimum are required for it to work. There are no internal data formats and no difficult initialization procedures.
Indigo SDK is highly configurable and extensible and allows creating C/C++/C#/Java/Python plug-ins.
- Environments: Windows 32/64 bit, Linux 32/64 bit, Mac OS X 10.5/10.6.
- Language: C++.
- Input formats support: Molfiles/Rxnfiles v2000 and v3000, SDF, RDF, SMILES, SMARTS.
- Excellent portability.
- Molecule and reaction rendering, best picture quality among all available products, easy SVG support.
- Automatic layout for SMILES-represented molecules and reactions.
- Canonical (isomeric) SMILES computation.
- Exact matching, substructure matching, SMARTS matching; highlighting support.
- Matching of tautomers and resonance structures.
- Molecule fingerprinting, molecule similarity computation.
- Molecular weight, molecular formula computation.
- R-Group deconvolution and scaffold detection, pioneering work in computing the exact maximum common substructure of arbitrary amount of input structures.