Efficient ring perception for the Chemistry Development Kit

Table 1 Chemical structure sets used to measure performance

Identifier	n structures	Description	Available
chebi_108	26,790	ChEBI Release 108 [15]	http://www.ebi.ac.uk/chebi
nci_aug00	250,172	NCI Aug 2000 [16]	http://cactus.nci.nih.gov/download/nci
zinc_frag	504,074	Zinc Clean Fragments	http://zinc.docking.org/subsets/clean-fragments
		Ph7 2013-04-12 [17]
chembl_17	1,318,180	ChEMBL Release 17 [18]	http://www.ebi.ac.uk/chembl
zinc_leads	5,135,179	Zinc Clean Leads Ph7 2013-05-31 [17]	http://zinc.docking.org/subsets/clean-leads

The number of structures is the number which were successfully read from SMILES [19] notation. The ChEBI and ChEMBL datasets had a small number erroneous SMILES string which could not be interpreted.

ISSN: 1758-2946