mdtraj.reindex_dataframe_by_atoms¶
- mdtraj.reindex_dataframe_by_atoms(trj, frame)[source]¶
Reindex chemical shift output to use atom number (serial) indexing.
- Parameters:
trj (Trajectory) – Trajectory to predict shifts for.
frame (pandas.DataFrame) – Dataframe containing results, with index consisting of (resSeq, atom_name) pairs and columns for each frame in trj.
- Returns:
new_frame – Dataframe containing results, with index consisting of atom indices (AKA the ‘serial’ entry in a PDB). Columns correspond to each frame in trj.
- Return type:
pandas.DataFrame
Notes
Be aware that this function may DROP predictions if the atom naming is different between the input trajectory and the output of various chemical shift prediction tools.