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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$SMILES[x])[[1], type = "pubchem") "
I would appreciate your assistance in resolving this issue.
Thank you.
The text was updated successfully, but these errors were encountered:
Hello,
I am using ChemRich to analyze my Lipidomics data, but on data input (In the format provided in the example template, 6 columns for- Compound name, InChikeys, Pubchem ID, SMILES, pvalue, and foldchange). However, during the data input phase, I am encountering the following error:
"Error: Must supply an IAtomContainer or something coercable to it
In call: rcdk::get.fingerprint(rcdk::parse.smiles(df1$SMILES[x])[[1], type = "pubchem") "
I would appreciate your assistance in resolving this issue.
Thank you.
The text was updated successfully, but these errors were encountered: