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)本数据集为论文《PrimaDORAC：面向药物设计应用、基于ABCG2电荷模型的GAFF2参数快速赋值优化Web界面》（《Journal of Chemical Information and Modeling》，简称JCIM，2026年投稿）的配套支撑数据与软件。本次分发包包含四个目录： ambertools：用于计算AM1BCC ABCG2电荷的极简版AmberTools分发包； gplt：用于绘制散点图的gnuplot文件； SMI_lists：按类别划分的SMILES编码列表； bin：用于复现实验结果的辅助脚本（详见该目录内的README文件）