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kjappelbaum / oximachine_featurizer

featurizing MOFs for the oximachine
MIT License
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how to download CSD entry name with oxidation states? #46

Open usccolumbia opened 1 year ago

usccolumbia commented 1 year ago

In paper, you mentioned using CSD API. but not sure how it looks like. can u give the code to retrieve the MOF oxidation dataset?

kjappelbaum commented 1 year ago

Hi thanks, for your interest. You need a subscription to the CSD to use the CSD Python API.

Using this, you can programmatically access the chemical names from which we extracted the oxidation states using a regular expression.

Let us know if you want help with this or access to particular datasets (I have a project on the backburner for updating the model; if you are interested, I might consider prioritizing this).

All the best, Kevin