PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications

Supporting data and s/w for the paper "PrimaDORAC: An improved WebInterface for Rapid GAFF2 Parameter Assignment with ABCG2 ChargeModels for Drug Design Applications" (JCIM, Submitted 2026) This Distribution contains four directories: ambertools: minimalistic AmberTools distribution for computing AM1BCC ABCG2 or chargesgplt: gnuplot file for scatter plotsSMI_lists: List of SMILES code by categorybin: ancillary scripts to reproduce the results (see README inside the dir)