Fix custom residues in config (#229)

* Fix specifying custom residues

* Update changelog

CHANGELOG.md

@@ -33,6 +33,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 - Casanovo now runs on CPU and can passes all tests.
 - Upgrade to Depthcharge v0.2.0 to fix sinusoidal encoding.
 - Correctly refer to input peak files by their full file path.
+- Specifying custom residues to retrain Casanovo is now possible.
 
 ## [3.3.0] - 2023-04-04
 

casanovo/config.py

@@ -50,6 +50,7 @@ class Config:
         dropout=float,
         dim_intensity=int,
         max_length=int,
+        residues=dict,
         n_log=int,
         tb_summarywriter=str,
         warmup_iters=int,
@@ -66,9 +67,9 @@ class Config:
         save_top_k=int,
         model_save_folder_path=str,
         val_check_interval=int,
+        calculate_precision=bool,
         accelerator=str,
         devices=int,
-        calculate_precision=bool,
     )
 
     def __init__(self, config_file: Optional[str] = None):

tests/unit_tests/test_config.py

@@ -1,6 +1,4 @@
 """Test configuration loading"""
-import pytest
-
 from casanovo.config import Config
 
 
@@ -17,11 +15,23 @@ def test_override(tmp_path):
     """Test overriding the default"""
     yml = tmp_path / "test.yml"
     with yml.open("w+") as f_out:
-        f_out.write("random_seed: 42\ntop_match: 3")
+        f_out.write(
+            """random_seed: 42
+top_match: 3
+residues:
+  W: 1
+  O: 2
+  U: 3
+  T: 4
+"""
+        )
 
     config = Config(yml)
     assert config.random_seed == 42
     assert config["random_seed"] == 42
     assert config.accelerator == "auto"
     assert config.top_match == 3
+    assert len(config.residues) == 4
+    for i, residue in enumerate("WOUT", 1):
+        assert config["residues"][residue] == i
     assert config.file == str(yml)