Class LigandRMSD

      object --+                
               |                
GeomAnalyzerBase --+            
                   |            
    _MaestroAnalysis --+        
                       |        
                PosAlign --+    
                           |    
                        RMSD --+
                               |
                              LigandRMSD

Ligand Root Mean Square Deviation from reference positions, with optional alignment fitting. Taking conformational symmetry into account.

Instance Methods

[hide private]

__init__(self, msys_model, cms_model, aids, ref_pos, fit_aids=None, fit_ref_pos=None)
see RMSD.__init__ for parameters

_postcalc(self, calc, *_)

Inherited from RMSD (private): _precalc

Inherited from _MaestroAnalysis (private): _getCentered

Inherited from GeomAnalyzerBase: __call__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, msys_model, cms_model, aids, ref_pos, fit_aids=None, fit_ref_pos=None)
(Constructor)

see RMSD.__init__ for parameters

Parameters:

fit_ref_pos - positions of reference conformer structure for translation/rotation calculation

Overrides: object.__init__

_postcalc(self, calc, *_)

Overrides: GeomAnalyzerBase._postcalc: (inherited documentation)

Class LigandRMSD

__init__(self, msys_model, cms_model, aids, ref_pos, fit_aids=None, fit_ref_pos=None) (Constructor)

_postcalc(self, calc, *_)

init(self, msys_model, cms_model, aids, ref_pos, fit_aids=None, fit_ref_pos=None)
(Constructor)