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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
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NonpolarHydrogenMerger removes non-polarhydrogens from an atomset; WARNING: builds bonds if none have been built previously |
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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. |
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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. |
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SolvationParameterizer adds AtSolPar and AtVol to standard protein atoms |
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AutoDock4_AtomTyper sets autodock_element according to AutoDock4 criteria |
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m = Read("/mgl/work4/rhuey/dev23/hsg1_no_conects.pdbq") [0]
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solP = SolvationParameterizer()
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ll = solP.addParameters(m.allAtoms)
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writer = PdbqsWriter()
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mNone
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solPNone
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llNone
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writerNone
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