Hi Everyone! I'm a newbie making the shift from RDKit in KNIME to working with the full package. I have been working (hacking) my through the tutorials I could find pandas, Jupyter, RDKit etc. I'm using RDKit in the anaconda 3 environment. I'm struggling to figure out how to do what I imagine is a very simple task. I have read in a flat file (Smiles file) and have it in a pandas data frame named cpds. It contained SMILES and ID. I have been able to add a molecule to the dataframe:
PandasTools.AddMoleculeColumnToFrame(cpds,'SMILES','Molecule',includeFingerprints=False) print([str(x) for x in cpds.columns]) But I can't seem to figure out how to create and append a fingerprint. I'm open to any options as I'm new and don't have any particular structure I like to work in. Of course once I have this I'd like to do similarity searches either in RDKit or chemfp etc. someday. Can you point me to where this might have been done? I've searched and searched but I can't seem to find a solution that will work for me. Thanks, Jason Ochoada St. Jude Children's Research Hospital
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