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This fingerprint is computed using the Indigo library, which provides an implementation of a specific substructure fingerprint.
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In addition to various modules from the standard library, it uses the indigo cheminformatics library and its accompanying Python API [10, 11], which it relies on for parsing of molfile and SMILES input, addition or removal of hydrogen atoms, and the calculation of missing coordinates.
Images of the structures have been generated using the Indigo Toolkit [49].
Finally, two-dimensional (2D) images of each compound were produced using the Indigo Toolkit [32].
Signal intensity was evaluated using the Indigo software.
The platform uses the Indigo cheminformatics library [18] to handle low-level cheminformatics tasks such as molecule manipulation or basic stereochemistry interpretation.
The pre-compiled static and dynamic binaries of the Indigo library are available, as well as binaries of command-line utilities and GUI tools.
In the 1.0 version of SA2, three workers are available: the CDK worker, which calculates CDK fingerprints and descriptors, the JOELib worker, which does the same using the JOELib library, and the Indigo worker, which makes it possible to compute two fingerprints.
Molecular images generated using the CH5M3D library.
"We wanted to find an alternative solution to using the standard indigo dyeing methods we once employed to create denim.
Finish your rainbow by using the blue, indigo and purple Skittles.
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