Package schrodinger :: Package application :: Package desmond :: Package packages :: Module analysis :: Class HydrogenBondFinder

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Class HydrogenBondFinder

      object --+        
               |        
GeomAnalyzerBase --+    
                   |    
    _MaestroAnalysis --+
                       |
                      HydrogenBondFinder


Find hydrogen bonds present between two sets of atoms. The result is a
list of tuples, where is tuple is a pair of (donor,acceptor) atom indices.

Basic usage:

  ana = Com(msys_model, cms_model, 'mol.num 3', '(NOT mol.num 3)')
  results = analyze(tr, ana)

Instance Methods

__init__(self, msys_model, cms_model, a_asl, d_asl)
x.__init__(...) initializes x; see help(type(x)) for signature

_postcalc(self, calc, *_)

Inherited from _MaestroAnalysis (private): _getCentered, _precalc

Inherited from GeomAnalyzerBase: __call__

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

Properties

Inherited from object: __class__

Method Details

init(self, msys_model, cms_model, a_asl, d_asl)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

a_asl (str) - ASL expression to specify the acceptor atom selection
d_asl (str) - ASL expression to specify the donor atom selection
msys_model (msys.System)
cms_model (schrodinger.structure.Structure)

Overrides: object.__init__

_postcalc(self, calc, *_)

Overrides: GeomAnalyzerBase._postcalc: (inherited documentation)