From: NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
Datasets | ||
---|---|---|
Designation | CCD_gen_CHNO* | CCD_gen_all* |
Source database | wwPDB CCD | wwPDB CCD |
Number of molecules | 8144 | 17,769 |
Atomic types (elements and bond orders) | H1, C1, C2, N1, N2, O1, O2 | H1, C1, C2, C3, N1, N2, N3, O1, O2, F1, P2, S1, S2, Cl1, Br1 |