Table 1.

Summary of molecular datasets and their relative complexity

Set name	Description	N	N heavy atoms	Rot. bonds	N macrocycles	Macro. size
Platinum [19]	Large PDB benchmark	2859	24.1 ± 8.2	5.5 ± 3.2	29	14.7 ± 6.1
Chen/Foloppe [20]	Diverse macrocycles	30	39.6 ± 15.6	6.2 ± 5.1	30	18.2 ± 8.3
ForceGen [18]	Diverse macrocycles	182	40.0 ± 11.1	6.7 ± 4.5	182	16.7 ± 4.3
Shelley [11]	Diverse macrocycles	150	49.5 ± 18.7	7.8 ± 6.1	150	20.2 ± 6.9
Prime-MCS [21]	Diverse macrocycles	208	42.3 ± 21.8	6.0 ± 6.9	208	19.3 ± 7.1