torchref.cli.strip_altlocs module

Strip alternate conformations from a PDB file.

For each residue with altlocs, keeps the conformer with the higher occupancy. If occupancies are equal, keeps altloc A. Atoms without altloc are always kept.

Usage

torchref.strip-altlocs input.pdb output.pdb

torchref.cli.strip_altlocs.strip_altlocs(df)

Remove alternate conformations, keeping the higher-occupancy conformer.

Parameters:

df (pd.DataFrame) – PDB dataframe with altloc column.

Returns:

Dataframe with altlocs removed.

Return type:

pd.DataFrame

torchref.cli.strip_altlocs.main()