From: New developments on the cheminformatics open workflow environment CDK-Taverna
Function | # workers | Examples |
---|---|---|
File I/O | 18 | SDFReader, SmilesReader |
Iterative File I/O | 8 | IterativeSDFileReader, LoopSDFileReaderActivity |
String Converter | 10 | CMLStringToStructureConverter |
Molecular descriptor calculation | 99 | AtomCount, LargestChain, WienerIndex |
Machine learning | 30 | kMeans, Perceptron, SVM |
Miscellaneous | 27 | JChemPaint, ReactionEnumerator |