choppa.IO.input.ComplexFactory

class choppa.IO.input.ComplexFactory(path_to_pdb_file: Path)

__init__(path_to_pdb_file: Path)

Methods

__init__(path_to_pdb_file)
check_validity(complex)	[Placeholder] Does some quick checks to make sure the imported PDB structure is valid.
extract_ligands()	[Placeholder] Returns a system's ligands
load_pdb()	Loads an input PDB file
load_pdb_rdkit()	Loads an input PDB file to an RDKit object for easier string retrieval
remove_waters()	[Placeholder] Returns a system with water entries removed

check_validity(complex)

[Placeholder] Does some quick checks to make sure the imported PDB structure is valid. We’re not doing any kind of protein prep, just whether biopython _is able to_ read the PDB file and we try to figure out what entry names the solvent/ligands have (if there are any)

extract_ligands()

[Placeholder] Returns a system’s ligands

load_pdb()

Loads an input PDB file

load_pdb_rdkit()

Loads an input PDB file to an RDKit object for easier string retrieval

remove_waters()

[Placeholder] Returns a system with water entries removed