Hello,
I hope this message finds you well. I am currently working with the dataset in the file secondary-screen-dose-response-curve-parameters.csv and noticed that the “smiles” column contains multiple SMILES strings separated by commas. These SMILES are not always identical.
I would like to know the differences between these SMILES and which one to choose to represent the screened compounds. Unfortunately, I have not been able to locate any documentation explaining the presence of multiple SMILES strings per entry.
Thank you in advance for your help.
Best regards
1 post - 1 participant
