Package AutoDockTools :: Module atomTypeTools
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Module atomTypeTools

source code


This module implements classes to support AutoDock atomtypes
    including:
        NonpolarHydrogenMerger: a class which detects and then
            merges nonpolarHydrogens with the heavy atoms to 
            which each is bound.
        LonepairMerger: a class which detects and then
            merges lonepairs with the heavy atoms to 
            which each is bound.
        AromaticCarbonManager: a class used for managing 
            names + autodock_element fields of
            aromatic carbons in cycles which it judges
            flat enough according to its 'cutoff' parameter
            to be considered aromatic.
        SolvationParameterizer: class used to assign solvation 
            parameters 'AtSolPar' and 'AtVol' to each atom in 
            receptor molecules for autodock305 experiment



Classes [hide private]
  NonpolarHydrogenMerger
removes non-polarhydrogens from an atomset; WARNING: builds bonds if none have been built previously
  LonepairMerger
removes lone pair 'atoms' from an atomset; WARNING: builds bonds if none have been built previously This module implements a class which merges lone pair 'atoms' with the heavy atom to which each is bound.
  AromaticCarbonManager
Used on ligands for managing names + autodock_element fields of aromatic carbons in cycles The parameter 'rename' determines whether aromatic carbons are named starting with 'A': 'rename' is True for AutoDock3 ligands and False for AutoDock4 ligands whose written files have added 'type' field.
  SolvationParameterizer
adds AtSolPar and AtVol to standard protein atoms
  AutoDock4_AtomTyper
sets autodock_element according to AutoDock4 criteria

Variables [hide private]
  m = Read("/mgl/work4/rhuey/dev23/hsg1_no_conects.pdbq") [0]
  solP = SolvationParameterizer()
  ll = solP.addParameters(m.allAtoms)
  writer = PdbqsWriter()

Variables Details [hide private]

m

None
Value:
Read("/mgl/work4/rhuey/dev23/hsg1_no_conects.pdbq") [0]                
      

solP

None
Value:
SolvationParameterizer()                                               
      

ll

None
Value:
solP.addParameters(m.allAtoms)                                         
      

writer

None
Value:
PdbqsWriter()