How to access TDC Python code through KNIME
Hi, I am investigating if it is possible to run Python code from the Therapeutic Data Commons (TDC) by using the KNIME Python Integration. For example this code allows one to calculated the drug likeness , expressed as QED for molecules in smiles format:
https://tdcommons.ai/functions/oracles/#quantitative-estimate-of-drug-likeness-qed
from tdc import Oracle
oracle = Oracle(name = ‘QED’)
oracle([‘CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1’,
‘CCNC(=O)c1ccc(NC(=O)N2CCC@HC@HC2)c(C)c1’,
‘C[C@@H]1CCN(C(=O)CCCc2ccccc2)C[C@@H]1O’])
[0.7369335974098526, 0.7965866720151891, 0.9026967965647689]
Is it possible to do this in KNIME? Ideally by feeding the Python Script node with a KNIME table containing smiles strings, with the output being the QED values, one for each row.
Any pointers on if/how to get this to work appreciated.
Thanks/Evert