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This Module facilitates analyzing results of autodock jobs.
The first step is Read Docking Log The selected file is parsed which sets items in the dictionary docked, an attribute of the molecular viewer. The selected file is also entered in the dictionary dockings as a separate item. The selected file is appended to mv.dockings['dlgFiles'] and its short filename to mv.dockings['dlgEntries']. These keys are set in mv.docked:
macroFile: the Macromolecule file used
ligand: the original ligand
types: the kinds of grid files used
runs: the number of docking runs
clusterNum: the number of clusters produced
clusterList: a list of ADClusters which have members of ADDocked instances.
rmsd-tolerance: rmsd value used in this docking for clustering
output: lines containing summary of docking
ligResList: ordered list of residues found in input-ligand (obsolete)
printStart: line number in dlg for beginning of output
printEnd: line number in dlg for end of output
modelList: a list of docked conformtions when no clustering was done (??)
macro: filename of macromolecule (eg 1hvrCorr.pdbqs)
macroStem: name of macromolecule up to last . (eg 1hvrCorr)
dlg: full pathname of dlg
ligAllLines: list of all lines in dlg for input ligand including autotors keyword lines
After the selected docking log file is parsed, the user can:
select a displayed docked conformation using the Choose A Docked Confomration menubutton. This opens a DockingChooser widget which is a ListChooser allowing selection either in the widget or in the viewer of any of the displayed docking. Information about each docked conformation is displayed in the information window of the DockingChooser as different entries are high-lighted.
display the macromolecule via the "Show Macromolecule" menubutton. This menubutton is linked to a file browsers in case the macromolecule whose name is parsed from the docking log file is not in the current directory. (FIX THIS: what if the macromolecule is in a different directory but there is a molecule with the same name here???). The user can change the visibility, sampling, isovalue, renderMode and visibility of bounding box for each of the displayed grids
display the autogrids used in the docking via the "Show Grids Used For Calc" menubutton. This menubutton is linked to a ListChooser which lets the user select whether to load all or some of the grids. The user can interactively change the visibility of each grid's isosurface, its sampling value, its isovalue, its rendermode (LINE or FILL) and the visibility of its bounding box.
The user is able to visualize extra grid maps using the "Show Grid" button.
If the current docking has clusters, the user is able to visualize a results histogram for it with Show Histogram. The histogram can be printed.
Result Summaries for docking(s) can be viewed, edited and saved with Get Output
Dockings can be deleted via Delete Docking Log
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