After a few discussions, we decided to plot the validation "roundtripping" results for the manuscript using a nested bar chart instead of a Sankey diagram or more complicated figure. The main purpose of this PR is to update the R code for the paper.
The sbu.cpp code now reports detailed linker statistics, too, like the coordination number, which could be useful for a new figure in the paper (and more directly provides the linker SMILES than parsing the MOFid). The MOFkey has also been truncated to only include the first layer of the InChIKey to remove the redundant characters "-UHFFFAOYSA-N".
After a few discussions, we decided to plot the validation "roundtripping" results for the manuscript using a nested bar chart instead of a Sankey diagram or more complicated figure. The main purpose of this PR is to update the R code for the paper.
The sbu.cpp code now reports detailed linker statistics, too, like the coordination number, which could be useful for a new figure in the paper (and more directly provides the linker SMILES than parsing the MOFid). The MOFkey has also been truncated to only include the first layer of the InChIKey to remove the redundant characters "-UHFFFAOYSA-N".