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MolSSI / MQCAS

History information for the data in the MolSSI QCArchive Server (MQCAS)
https://qcarchive.molssi.org
BSD 3-Clause "New" or "Revised" License
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ASCDB needs a tagline #5

Closed mattwelborn closed 4 years ago

mattwelborn commented 4 years ago

Data Location ReactionDataset ASCDB

Describe the issue Its tagline is None.

dgasmith commented 4 years ago

@PierMorgante For example S22's tagline is something like "22 small intermolecular biocomplexes" or the like.

PierMorgante commented 4 years ago

Hi Daniel and Matt, is "A small database of statistically significant chemical properties ranging from transition metals to artificial molecules" okay or is it too long?

dgasmith commented 4 years ago

Can you add a ...curated from x. where x could be literature datasets or similar.

PierMorgante commented 4 years ago

What about "A small database of statistically significant chemical properties ranging from transition metals to artificial molecules coming from the three largest computational databases in the literature: MGCDB84, GMTKN55, and Minnesota 2015B"?

dgasmith commented 4 years ago

Sounds good, can you make a PR to update this? Probably a ds = ...; ds.data.tagline = ...; ds.save().

mattwelborn commented 4 years ago

To get you started:

import qcportal as ptl

client = ptl.FractalClient.from_file()

ds = client.get_collection("ReactionDataset", "ASCDB")
ds.data.__dict__["tagline"] = "TODO"
ds.save()

On Thu, Mar 12, 2020 at 10:20 AM Daniel Smith notifications@github.com wrote:

Sounds good, can you make a PR to update this? Probably a ds = ...; ds.data.tagline = ...; ds.save().

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