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Hydrogen bond detection based on criteria in "Three-dimensional
hydrogen-bond geometry and probability information from a
crystal survey", J. Computer-Aided Molecular Design, 10 (1996),
607-622
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Imported modules
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from CGLutil.AdaptiveTree import AdaptiveTree
from ChemGroup import findGroup, H, N, C, O, R
from acceptorGeom import accSynAnti, accPhiPsi, accThetaTau, accGeneric
from chimera import Element, Element_bondLength, replyobj
from chimera.idatm import typeInfo, geometry, substituents, tetrahedral, planar, linear, single
import copy
from donorGeom import donThetaTau, donUpsilonTau, donGeneric, donWater
from hydpos import hydPositions
from math import pi
from miscFind import *
from types import TupleType, StringType, IntType, FloatType
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Functions
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findHBonds
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findHBonds
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findHBonds (
models,
intermodel=1,
intramodel=1,
donors=None,
acceptors=None,
distSlop=0.0,
angleSlop=0.0,
interSubModels=0,
)
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Exceptions
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RuntimeError, "Duplicate acceptor type match for %s: %s and %s" %(accAtom.oslIdent(), str(stdAcceptors [ accAtom ] ), str( groupKey ) )
RuntimeError, "Duplicate donor type match for %s: %s and %s" %(donorAtom.oslIdent(), str(stdDonors [ donorAtom ] ), str( groupKey ) )
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