Currently for the default selector, the MPT file is expanded into fully for all molecules by multiplying each molecule dataframe by the number of molecules. This takes too long for large no. of molecules like water (even on localhost).
So, the algorithm for multiplying the dataframe has to be changed. Or the MPT and GRO have to be combined without multiplying the dataframe itself; this will also require the selection language to be adjusted.
Currently for the default selector, the MPT file is expanded into fully for all molecules by multiplying each molecule dataframe by the number of molecules. This takes too long for large no. of molecules like water (even on localhost).
So, the algorithm for multiplying the dataframe has to be changed. Or the MPT and GRO have to be combined without multiplying the dataframe itself; this will also require the selection language to be adjusted.