ChemRich error: "Must supply an IAtomContainer or something coercable to it"

[hgsans-aiimsd]

Hello,

I am using ChemRich to analyze my Lipidomics data, but on data input (In the format provided in the example template, 6 columns for- Compound name, InChikeys, Pubchem ID, SMILES, pvalue, and foldchange). However, during the data input phase, I am encountering the following error:

"Error: Must supply an IAtomContainer or something coercable to it In call: rcdk::get.fingerprint(rcdk::parse.smiles(df1$SMILES[x])[[1], type = "pubchem") "

I would appreciate your assistance in resolving this issue. Thank you.

[barupal]

Some of your SMILES are incorrect. Use the checkSmiles function from https://chemrich.idsl.me/predict-mesh-classes#h.t0svnuwdqsbf to find which one.