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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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Is QM7b no longer downloadable via API? #828

Closed kvkarandashev closed 2 months ago

kvkarandashev commented 2 months ago

I have an old script that used to be able to download QM7b in desired format directly from api.qcarchive.molssi.org. I have not run it for years, tried to start it again only to realize API's coding has changed completely. As far as I understand the new API based on the Python code (couldn't find documentation that was not outdated) I can view datasets I can download with it via:

import qcportal as ptl

client = ptl.PortalClient("https://api.qcarchive.molssi.org")

d=client.list_datasets()

for i in d:
    print(i)

Is there some other way to download QM7b that I'm not seeing? I saw it on https://qcarchive.molssi.org/apps/ml_datasets/, but would prefer to have API download functional as well.

bennybp commented 2 months ago

The url for that dataset has changed if you are using the new client (which it looks like you are doing). The new URL is https://ml.qcarchive.molssi.org

So just use that when constructing the client.

client = ptl.PortalClient("https://ml.qcarchive.molssi.org")

I just confirmed that the data does appear to exist there. You can also check it with your browser: https://ml.qcarchive.molssi.org/api/v1/datasets

kvkarandashev commented 2 months ago

Thank you for the quick reply! Yes, I see the dataset is available there now.