CPSign-API: Java API of CPSign

Package that builds on the ConfAI by including the CDK library and adding support for reading CSV and SDF files with chemical data, computing descriptors for those molecules and expose predictor classes that directly work on IAtomContainers (i.e. the class CDK uses for molecules), handling all complexity of computing descriptors and applying data transformations to match how the training data was prepared before modeling.

Exposed services

In order to allow users to inject their own custom classes CPSign uses Java ServiceLoader functionality in order to instantiate some of its features. CPSign-API uses the interface

com.arosbio.cheminf.descriptors.ChemDescriptor

for computing descriptors.