GGA Software Services LLC, a leading provider of outsourced scientific informatics services to the life sciences industry, has released new version 1.1 of its popular open-source organic chemistry toolkit known as Indigo. Scientists at companies and institutions around the world have used this Indigo toolkit widely to secure broad capabilities in cheminformatics.

This new release of Indigo incorporates many improvements over version 1.0, including improvements in various algorithms, new methods for working with structures, improvements in the 2D coordinate generation algorithm, and inclusion of reaction-based molecule transformations.

Richard Golob, president and chief executive officer of GGA, commented, “We are pleased to roll out our newest version of Indigo. The toolkit has its roots in GGA’s strong interest and deep expertise in the field of cheminformatics.”  According to Golob, “GGA began developing the Indigo tools and algorithms for our own internal research use, but eventually, we decided to make this offering broadly available to the open-source community.”

He further noted, “In the event that our users would like further customization of the Indigo platform, GGA is available to develop effective solutions for them.  After all, GGA’s business model involves customizing, supporting and maintaining scientific informatics systems.”

Overall, Indigo offers a wide range of features, including molecule and reaction rendering; structure and substructure search with SMARTS queries; fingerprinting and similarity computation; SMILES layouts; R-group deconvolution and scaffold detection; and combinatorial chemistry analysis. It is based on a C++ cheminformatics library, for which a plain C API is provided, along with convenient wrappers for Python, Java, and C# programming languages. It has excellent back-end performance and is very portable, working with Windows, Linux, and Mac systems, as well as with mobile devices.

The new release also includes several tools based on the Indigo API, including Indigo-Depict for depicting molecules and ChemDiff for comparing large sets of molecules in order to find differences.

Vitaliy Aronov, chief technology officer of GGA, said, “With Indigo, GGA has succeeded in providing the best cheminformatics algorithms for use by the open-source community. It is important to have Indigo as an open-source offering so that everyone can test it and provide feedback to the GGA team.” He continued, “A significant part of GGA’s work on Indigo would not have been possible without feature requests, bug reports, and other feedback from our entire network of users, and we thank them for their assistance and their continued support of the Indigo toolkit.

GGA also offers broad capabilities in scientific software engineering, algorithm development, and knowledge management, especially in cheminformatics, bioinformatics, and development informatics.