schrodinger.application.bioluminate.patch_utils.patch_finder module

class schrodinger.application.bioluminate.patch_utils.patch_finder.Patch(vertices, patch_type, vertex_coords, all_smoothed, neighboring_triangles, neighboring_vertices, nearest_atom_indices, patch_color)

Bases: object

Data about a single patch.

RES_TYPES = OrderedDict([(u'Arginine', u'ARG'), (u'Cysteine', u'CYS'), (u'Tryptophan', u'TRP'), (u'Tyrosine', u'TYR')])
detailsData()

Generate a list describing the details of this patch

Returns:A list of details for the patch, where each detail is a list of [group, category, patch details for that category]
Return type:list
class schrodinger.application.bioluminate.patch_utils.patch_finder.PatchFinder(surf, clogp_smoothed, partial_charge_smoothed, neighboring_vertices, neighboring_triangles, res_data_by_vertex, prot_properties)

Bases: object

Find surface patches using the output of PreAnalyzer. This object is intended to run in a separate thread and therefore must not use mmlibs after initialization.

calculate(settings)

Calculate patches and residue aggregation data using the specified settings.

Parameters:settings (settings.PatchSettings) – The settings to use for the patch calculations
Returns:A tuple of: - the calculated patches as a list of Patch objects - the residue aggregation data as a list of {ResidueAggData} objects
Return type:tuple
classmethod read(basename)

Read the PreAnalyzer data from the specified basename and use it to create a PatchFinder object.

Parameters:basename (str) – The basename for the PreAnalyzer output files
class schrodinger.application.bioluminate.patch_utils.patch_finder.PatchFinderRunner(finder, settings)

Bases: PyQt5.QtCore.QObject

An object used to run the PatchFinder analysis in a separate thread.

Variables:patchesFound (QtCore.pyqtSignal) – A signal emitted when the PatchFinder analysis completes. Emits all return values of PatchFinder.calculate.
patchesFound
run()

Run the PatchFinder analysis and emit patchesFound when complete.

class schrodinger.application.bioluminate.patch_utils.patch_finder.PreAnalyzer(struc, asl)

Bases: object

Perform patch finding calculations that only need to be done once per structure. This class is intended to be run under job control.

classmethod readAndRun(basename)

Read a structure and ASL from the specified files and run the analysis.

Parameters:basename (str) – The full path to the file to analyzes except the “.maegz” and “.txt” extensions
Returns:The completed pre-analysis
Return type:PreAnalyzer
run()

Perform the pre-analysis. The results will be stored in instance attributes and can be written to a pickle file using write.

write(basename)

Write out the surface and all calculated values

Parameters:basename (str) – The filename to write the output to. The surface will be written to basename.vis and the calculated values will be written to basename.pkl.
class schrodinger.application.bioluminate.patch_utils.patch_finder.ProteinProperties(struc, asa_by_atom)

Bases: object

Calculates protein properties for display on the Properties tab

Variables:KYTE_DOOLITTLE_SCALE (dict) – A hydrophobicity scale taken from A simple method for displaying the hydropathic character of a protein. J. Kyte, R.F. Doolittle, J Mol Biol. 1982 May 5;157(1):105-32.
KYTE_DOOLITTLE_SCALE = {u'ILE': 4.5, u'GLN': -3.5, u'GLY': -0.4, u'GLU': -3.5, u'CYS': 2.5, u'ASP': -3.5, u'SER': -0.8, u'LYS': -3.9, u'PRO': -1.6, u'HID': -3.2, u'HIE': -3.2, u'ASN': -3.5, u'HIP': -3.2, u'VAL': 4.2, u'THR': -0.7, u'HIS': -3.2, u'TRP': -0.9, u'PHE': 2.8, u'ALA': 1.8, u'MET': 1.9, u'LEU': 3.8, u'ARG': -4.5, u'TYR': -1.3}
class schrodinger.application.bioluminate.patch_utils.patch_finder.ResData(res, zyggregator=None, aggrescan=None)

Bases: object

Data about a single residue. Includes aggregation, surface area, and reactive residue grouping data.

fullname

The full residue name, formatted similar to A:TYR100.

getIdStr()

Return a string ID for this residue, e.g. “A:2b” - same format as structure._Residue.___str__() return value.

class schrodinger.application.bioluminate.patch_utils.patch_finder.ResidueDictionary

Bases: dict

A dictionary that stores data about residues in a single structure. The dictionary is accessed using a schrodinger.structure._Residue or schrodinger.structure.StructureAtom object as a key.

schrodinger.application.bioluminate.patch_utils.patch_finder.launch_pre_analysis(struc, asl)

Launch a pre-analysis job under job control. This method will return as soon as the job has been launched.

Parameters:
Returns:

A tuple of: - A job object for the running job (schrodinger.job.jobcontrol.Job) - The basename for the job output (str) - The job directory (str) - The job log file (str)
Return type:

tuple
schrodinger.application.bioluminate.patch_utils.patch_finder.triangle_area(coords)

Calculate the area of a triangle defined by three vertices

Parameters:coords (list) – A list of (x, y, z) coordinates for each vertex of the triangle, where each coordinate is a numpy array.
Returns:The area of the specified triangle
Return type:float
Note:The formula used here is taken from http://mathworld.wolfram.com/TriangleArea.html