drugforge.modeling.modeling

Functions

add_seqres_to_openeye_protein(prot[, seqres])	Adds the SEQRES metadata to the given protein structure.
build_dimer_from_monomer(prot)
du_to_complex(du[, include_solvent])	Convert OEDesignUnit to OEGraphMol containing the protein and ligand from du.
find_component_chains(mol, component[, ...])
get_oe_prep_opts()	These are the default options we've been using for OESpruce.
get_oe_structure_metadata_from_sequence(...)	Add sequence to structure metadata
make_design_unit(initial_prot[, ...])
make_du_from_new_lig(protein, lig[, opts])	Make a design unit from a protein and ligand.
mutate_residues(input_mol, res_list[, ...])	Mutate residues in the input molecule using OpenEye.
spruce_protein(initial_prot[, ...])	Applies the OESpruce protein preparation pipeline to the given protein structure.
superpose_molecule(ref_mol, mobile_mol[, ...])	Superpose mobile_mol onto ref_mol.