ChemRICH for Chemical Classes

You may have spent a really good time annotating compounds and getting the structure information that you can connect SMILES code to the annotated compounds. If you have SMILES code for every identified metabolite, you can first use the predict MeSH function tab to get the chemical classes. Now, with the SMILES code and the MeSH class information, you can run the ChemRICH class function. It uses the SMILES code to compute the xlogp (lipophilicity) for every compound, which is then used for arranging the metabolite sets on the x-axis.

Instructions :

Download the Example data file . Save the example file in a new folder "Chemrich class analysis" somewhere in your computer. Then in the RStudio, you need to set the new folder as a working directory (LINK).

Once you are in the working directory, copy and paste these three lines of R code in the R studio software.

source("https://raw.githubusercontent.com/barupal/ChemRICH/master/chemrich_chemical_classes.R ")

load.ChemRICH.Packages()

run_chemrich_chemical_classes(inputfile = "chemrich_input_chemical_classes.xlsx")