Make DynamicBind file quantity assessment more robust for inference r…

…elaxation

src/models/inference_relaxation.py

@@ -106,18 +106,29 @@ def relax_inference_results(
     ligand_filepaths = sorted(ligand_filepaths)
     if len(ligand_filepaths) < len(protein_filepaths):
         # NOTE: the performance of these loops could likely be improved
-        protein_filepaths = [
-            protein_filepath
-            for protein_filepath in protein_filepaths
-            if any(
-                "_".join(protein_filepath.stem.split("_")[:2]) in ligand_filepath.stem
-                for ligand_filepath in ligand_filepaths
-            )
-            or any(
-                "_".join(protein_filepath.stem.split("_")[:2]) in ligand_filepath.parent.stem
-                for ligand_filepath in ligand_filepaths
-            )
-        ]
+        if cfg.method == "dynamicbind":
+            protein_filepaths = [
+                protein_filepath
+                for protein_filepath in protein_filepaths
+                if any(
+                    "_".join(protein_filepath.parent.parent.stem.split("_")[-3:])
+                    in ligand_filepath.parent.parent.stem
+                    for ligand_filepath in ligand_filepaths
+                )
+            ]
+        else:
+            protein_filepaths = [
+                protein_filepath
+                for protein_filepath in protein_filepaths
+                if any(
+                    "_".join(protein_filepath.stem.split("_")[:2]) in ligand_filepath.stem
+                    for ligand_filepath in ligand_filepaths
+                )
+                or any(
+                    "_".join(protein_filepath.stem.split("_")[:2]) in ligand_filepath.parent.stem
+                    for ligand_filepath in ligand_filepaths
+                )
+            ]
         if cfg.method in ["diffdock", "rfaa"]:
             ligand_filepaths = [
                 ligand_filepath