Table 2 The worker allocation of CDK-Taverna by function.
From: CDK-Taverna: an open workflow environment for cheminformatics
Workers by function | Number of workers | Examples |
|---|---|---|
File I/O | 15 | SDFParser, CML Reader & Writer |
SMILES tools | 2 | SMILES Parser, SMILES Writer |
InChI parser | 2 | InChI Parser, InChI Generator |
Database I/O | 7 | Insert Molecules Into Database, Read Molecules From Database |
Molecular descriptors | 42 | AtomCount & LargestChain |
Atom descriptors | 27 | AtomHybridization & BondsToAtom |
Bond descriptors | 6 | PartialPiCharge |
Clustering | 13 | K-Means, ART 2-A Classification |
Miscellaneous | 50 | Substructure Search, Reaction Enumeration |