For testing the protein mutation protocol we want to have validation and integration tests covering the following cases:
Capped AA tests:
ALA -> GLY and GLY -> ALA
Charged capped AA tests: LEU -> ASP and ASP -> LEU
Convergence test: Adapt ALA dipeptide perses test case to feflow.
Test insertion codes. For example ALA PDB with insertion codes.
Check we can handle atom shifting mapping. For example when you pass a multisite mapping that it was multiple chains, how are the indices will be handled if there are for example water in-between the chains in the PDB or similar.
Expected failed tests:
Test proline (PRO) mutations fail. We won't be supporting proline so far.
Test double (or more) charged mutations fail. For example. LYS -> GLU.
For testing the protein mutation protocol we want to have validation and integration tests covering the following cases: