Minor Issues - Githubissues

schwallergroup / saturn

Sample-efficient Generative Molecular Design using Memory Manipulation

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Open JanoschMenke opened 22 hours ago

JanoschMenke commented 22 hours ago

Hi Jeff,

just some minor bugs I noticed.

The SlogP Component is not exposed, so it cannot be used in the config file.
Both the jaccard and the tanimoto_similarity component do not work properly, because of this line:

self.parameters.specific_parameters.get(self.component_specific_parameters.SMILES, [])

Should probably be or something right?

self.parameters.specific_parameters.get("reference_smiles", [])

I made these changes on my end but I am not sure if contributions are wanted.

GuoJeff commented 21 hours ago

Hi Janosch,

Thank you for flagging this. I pushed a fix now.

And contributions are definitely welcome if you spot other bugs!

JanoschMenke commented 6 hours ago

Just a minor detail still. In oracle/utils.py SlogP is spelled with a capital L but should be written with a lower l as in SlogP

GuoJeff commented 4 hours ago

Just made the change!