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openforcefield / openforcefield-forcebalance

Optimization of OpenFF parameters using ForceBalance and QCArchive
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What is nistdataselection? #13

Open lilyminium opened 3 years ago

lilyminium commented 3 years ago

The important parts of the code in curate.py https://github.com/openforcefield/openforcefield-forcebalance/blob/release-1/3_physical_property_datasets/physical_properties/curation/curate.py appear to all be from nistdataselection . Could someone please point me to that package? I can't seem to find it in the envrionment files.


from nistdataselection.curatedataset import curate_data_set
from nistdataselection.generatereport import generate_report
from nistdataselection.parserawdata import parse_raw_data
from nistdataselection.utils.utils import SubstanceType
davidlmobley commented 3 years ago

@ocmadin @SimonBoothroyd where does this live now?

Lily I'm thinking it's probably been migrated into evaluator but I'm not sure.