biotite.structure.io.pdbqt.get_structure¶

biotite.structure.io.pdbqt.get_structure(pdbqt_file, model=None)[source]¶

Get an AtomArray or AtomArrayStack from the PDBQT file.

EXPERIMENTAL: Future API changes are probable.

Parameters

pdbqt_filePDBQTFile: The PDBQT file.
modelint, optional: If this parameter is given, the function will return an AtomArray from the atoms corresponding to the given model number (starting at 1). Negative values are used to index models starting from the last model insted of the first model. If this parameter is omitted, an AtomArrayStack containing all models will be returned, even if the structure contains only one model.

Returns

arrayAtomArray or AtomArrayStack: The return type depends on the model parameter.