volkamerlab / opencadd

A Python library for structural cheminformatics

https://opencadd.readthedocs.io

MIT License

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Add customized KLIFS exception classes #88

Closed dominiquesydow closed 2 years ago

dominiquesydow commented 2 years ago

Description

Follow-up for #87 regarding opencadd.databases.klifs: Define custom Python exceptions to handle potential KLIFS inconsistencies.

How to write customized exceptions in Python: https://www.programiz.com/python-programming/user-defined-exception

Todos

[x] Define custom exceptions
- [x] KlifsPocketIncompleteError when KLIFS pockets does not contain 85 residues
- [x] KlifsPocketUnequalSequenceStructure when KLIFS pocket length in sequence and structure are not the same! (In theory, this should not happen in KLIFS.)
- [x] Use custom exceptions in local.py
- [x] Add test data and unit tests

Questions

None.

Status

[x] Ready to go

codecov-commenter commented 2 years ago

Codecov Report

Merging #88 (01bf6fa) into master (99fdf93) will increase coverage by 0.15%. The diff coverage is 88.88%.