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The algorithm for automated functional groups detection and extraction of organic molecules developed by Peter Ertl is implemented on the basis of the Chemistry Development Kit (CDK).
Folder Basic contains the basic ErtlFunctionalGroupsFinder code and test code for integration in Java projects.
Folder CDK contains CDK library jar file cdk-2.2.jar that ErtlFunctionalGroupsFinder works with.
Folder Evaluation contains sample code for evaluation of functional groups with ErtlFunctionalGroupsFinder.
Folder JUnit 4 contains library jar files for unit testing.
Folder Performance contains a jar library for performance tests.
ErtlFunctionalGroupsFinder is described in the scientific literature
CIP is an open-source high-level function library for (non-linear) curve fitting and data smoothing (with cubic splines), clustering (k-medoids, ART-2a) and machine learning (multiple linear/polynomial regression, feed-forward perceptron-type shallow and deep neural networks and support vector machines). In addition it provides several heuristics for the selection of training and test data or methods to estimate the relevance of data input components. CIP is built on top of the computing platform Mathematica to exploit its algorithmic and graphical capabilities.