Spruce TK Examples

The following table lists the currently available Spruce TK examples:

Program	Description
make_design_units.py	constructing design units from a PDB (due to loop modeling this example takes ~10 min).
make_apo_design_units	constructing apo design units from a PDB using a site residue input (due to loop modeling this example takes ~10 min).
du2mmcif.py	write an output mmcif file from a spruce generated design unit.
superpose.py	superposition of two proteins.
extract_biounits_remarks.py	extract biounits from PDB header remarks.
extract_biounits_ref.py	extract biounits from a sequence alignment to a reference protein.
findpockets.py	find pockets and some of its properties from a protein or DesignUnit.
convert_du_to_mmcif	Writing du to mmcif file
write_metadata_json_file	Writing a metadata JSON file from a FASTA file

Examples:

• Creating OEDesignUnits from a PDB file
• Creating apo OEDesignUnits from a PDB file
• Creating mmcif file from an input DU
• Calculating superposition
• Extracting Biounits from PDB header remarks
• Extracting Biounits by aligning to a reference protein
• Finding pockets and their properties (like, Surface Area) from a PDB file
• Write a metadata JSON file from a FASTA file