OpenStructure
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Functions | |
def | AssignDSSP |
def | LoadDSSP |
def ost.bindings.dssp.AssignDSSP | ( | ent, | |
pdb_path = "" , |
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extract_burial_status = False , |
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tmp_dir = None , |
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dssp_bin = None |
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) |
Assign secondary structure states to peptide residues in the structure. This function uses the DSSP command line program. If you already have a DSSP output file and would like to assign the secondary structure states to an entity, use :func:`LoadDSSP`. :param ent: The entity for which the secondary structure should be calculated :type ent: :class:`~ost.mol.EntityHandle` or :class:`~ost.mol.EntityView` :param extract_burial_status: If true, also extract burial status and store as float-property ``relative_solvent_accessibility`` at residue level :param tmp_dir: If set, overrides the default tmp directory of the operating system :param dssp_bin: The path to the DSSP executable :raises: :class:`~ost.settings.FileNotFound` if the dssp executable is not in the path. :raises: :class:`RuntimeError` when dssp is executed with errors
def ost.bindings.dssp.LoadDSSP | ( | file_name, | |
model, | |||
extract_burial_status = False , |
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entity_saved = False , |
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calculate_relative_sa = True |
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) |
Loads DSSP output and assigns secondary structure states to the peptidic residues. If you would like to run dssp *and* assign the secondary structure, use :func:`AssignDSSP` instead. :param file_name: The filename of the DSSP output file :param model: The entity to which the secondary structure states should be assigned :param extract_burial_status: If true also calculates burial status of residues and assigns it to the burial_status string property. :param calculate_relative_sa: If true also relative solvent accessibility and and assigns it to the relative_solvent_accessibility float property of the residue. :param entity_save: Whether the entity was saved.