diff --git a/protflow/tools/rfdiffusion3.py b/protflow/tools/rfdiffusion3.py index 6967526..1a7a5f6 100644 --- a/protflow/tools/rfdiffusion3.py +++ b/protflow/tools/rfdiffusion3.py @@ -1113,6 +1113,12 @@ def identify_checkpoint(model): if not multiplex_poses: multiplex_poses = 1 + + if update_motifs: + if not isinstance(update_motifs, list): + raise ValueError(f"Parameter update_motifs must contain list of pose_cols! update_motifs: {update_motifs}") + if not all(isinstance(item, str) for item in update_motifs): + raise ValueError(f"Parameter update_motifs must contain list of pose_cols! update_motifs: {update_motifs}") # update index layers as RFD3 adds 3 layers (later removed via reindexing) index_layers = self.index_layers + 2 @@ -2059,7 +2065,6 @@ def remap_rfd3_motifs(poses: Poses, motifs: list[str], prefix: str, strict: bool strict=False, ) """ - diff_index_map_name = f"{prefix}_diffused_index_map" ligand_map_name = f"{prefix}_ligand_renumbering_map" col_in_df(poses.df, diff_index_map_name)