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Add KLIFS structure conformation data #108

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merged 10 commits into from
Oct 4, 2021
Merged

Add KLIFS structure conformation data #108

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1070d8a
KLIFS: Add conformations fields to data/klifs_fields.csv
dominiquesydow Sep 23, 2021
0e197cf
KLIFS: Add core.StructureConformationsProvider (incl. TODOs)
dominiquesydow Sep 23, 2021
567a99d
KLIFS: Add datatypes to data/klifs_fields.csv
dominiquesydow Oct 4, 2021
a6a4e9c
KLIFS: Link to KLIFS docs for conformation docstrings
dominiquesydow Oct 4, 2021
99c00d5
KLIFS: Add local.StructureConformations
dominiquesydow Oct 4, 2021
510db33
KLIFS: Add remote.StructureConformations
dominiquesydow Oct 4, 2021
3f64ddb
KLIFS: conformations attribute to session.Session
dominiquesydow Oct 4, 2021
205321e
KLIFS: Add tests for conformations
dominiquesydow Oct 4, 2021
c620ea6
KLIFS: Update tutorial; add conformations (text and code)
dominiquesydow Oct 4, 2021
3e58758
Temporary env fix: Add jsonschema<4.0.0
dominiquesydow Oct 4, 2021
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2 changes: 2 additions & 0 deletions devtools/conda-envs/test_env.yaml
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Expand Up @@ -11,6 +11,8 @@ dependencies:
- nglview
- pandas
- matplotlib-base
# Remove jsonschema once this issue is fixed: https://github.com/Yelp/bravado/issues/478
- jsonschema<4.0.0
- bravado
- biopandas
- rdkit
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