Skip to content
Open
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 6 additions & 1 deletion protflow/tools/rfdiffusion3.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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)
Expand Down
Loading