Table 2.

Molecular Class/Functional Group Datasets

#	Class/Group	Training	Independent 1	Independent 2
1	Class A	268	10	4
2	Class B/Group 3	2069	115	6
3	Class C/Group 1	701	43	6
4	Class D	59	3	4
5	Group 2	318	22	8
6	Non BL	478	19	–