Choosing featurizers

#1

Hi there,
I am fairly new to DeepChem and and Cheminformatics in general. I have questions about choosing the right featurizers to use.

  • With the same formulation, per say C15H22N2O2, I have different molecules (different SMILES)
  • I want to see the differences among them by featurization, but not sure which one would be the best?
    Any advice would be appreciated. Thank you.
#2

Welcome to the community! The first place I’d suggest is working through our tutorials (https://github.com/deepchem/deepchem/tree/master/examples/tutorials) to learn about some standard ways of featurizing.

To view featurization, I’d recommend using an ipython notebook or shell and just calling the featurizer. You can do things like

feat = dc.feat.CircularFingerprint()
feat("CCCCC")

And inspect the output

#3

Thank you. I will try things out.

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