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Table 6 Description of datasets used in quality validation case study

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

  1. *All other information about the dataset is the same as for the dataset CCD_gen, described in Table 1