volkamerlab / opencadd

A Python library for structural cheminformatics

https://opencadd.readthedocs.io

MIT License

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Add KLIFS structure conformation data #108

Closed dominiquesydow closed 2 years ago

dominiquesydow commented 3 years ago

Description

Add structure conformations to opencadd.databases.klifs via KLIFS API Structures.structure_conformations(structure_IDs) Part of https://github.com/volkamerlab/opencadd/issues/85

API: https://dev.klifs.net/swagger_v2/#/Structures/get_structure_conformation
Model docs: https://dev.klifs.net/swagger_v2/# > ConformationDetails

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] Add StructureConformations class; add Session.conformations attribute
[x] Add tests
[x] Update tutorial with conformations section
[x] Temporary env fix: Add jsonschema<4.0.0 to env; to be removed once this is fixed: https://github.com/Yelp/bravado/issues/478

Questions

None.

Status

[x] Ready to go

codecov-commenter commented 3 years ago

Codecov Report

Merging #108 (3e58758) into master (9f752aa) will increase coverage by 0.11%. The diff coverage is 91.66%.