Index

Index

a | b | c | d | e | f | g | h | i | m | n | o | p | r | s | t | v | x

A

AddContraint
AddStartingMaterial, [Link]
APE
API, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
aromatic, [Link], [Link], [Link], [Link]

Aromaticity, [Link]
Atom Name
Atom Type Name
Atomic Hybridization
atomic number

B

Begin Atom
benzene, [Link], [Link], [Link], [Link], [Link]
BIN
Bond Order

Bond Type
Bond Type Name
BondIsInRing
BuildExpressions, [Link]

C

CAN
cis
Clear, [Link], [Link], [Link], [Link]

compressed files
convert, [Link]

D

Daylight, [Link], [Link], [Link], [Link]
DeleteConfs, [Link], [Link]

Delphi

E

elemno.h

End Atom

F

FASTA, [Link]
formal charge, [Link], [Link]

functor, [Link]

G

GetActive, [Link]
GetAlternateLocation
GetAtom
GetAtomicNum, [Link], [Link]
GetAtoms, [Link], [Link], [Link]
GetBFactor
GetBgn
GetBond, [Link]
GetBonds, [Link]
GetChainID
GetConf
GetConfs
GetCoords
GetDegree
GetEnd
GetExplicitDegree
GetExplicitHCount
GetExplicitValence
GetFlavor
GetFormalCharge, [Link], [Link]
GetFormat
GetFragmentNumber
GetHvyDegree
GetHvyValance
GetHyb
GetIdx, [Link]
GetImplicitHCount
GetImplicitHcount
GetInsertCode
GetIntType, [Link], [Link]

GetIsotope, [Link]
GetMapIdx
GetMaxAtomIdx, [Link], [Link], [Link]
GetMaxBondIdx
GetMaxConfIdx
GetMaxX
GetModelNumber
GetName, [Link]
GetNbr
GetOccupancy
GetOccupancyNumber
GetOrder
GetParent
GetPartialCharge, [Link]
GetPattern, [Link]
GetRadius
GetResidueNumber
GetRxnRole
GetSecondaryStructure
GetSerialNumber
GetStereo, [Link]
GetSymmetryClass
GetTag, [Link]
GetTitle
GetTotalHcount
GetType, [Link], [Link]
GetValence
GetValue, [Link]
graph, [Link], [Link], [Link], [Link]

H

HasStereoSpecified, [Link]

I

implicit hydrogen, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
Implicit Hydrogen Count
Integer Atom Type
InterfaceData
IsAromatic, [Link]
IsCarbon
IsConnected
IsHalogen
IsHetAtom
IsHydrogen

IsInRing, [Link], [Link], [Link]
ISM
IsMetal
IsNitrogen
Isotopic Mass
IsOxygen
IsPhosphorus
IsPolarHydrogen
IsSetAtom
IsSulfur

M

MacroModel, [Link]
Macromodel
Match, [Link], [Link], [Link], [Link]
MAXELEM, [Link]
MDL, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]

MF
MMFF
MOL2, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
MOL2H
MOPAC

N

namespace, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
NewAtom, [Link]
NewBond, [Link]

NewConf, [Link], [Link], [Link], [Link]
NumAtoms, [Link], [Link]
NumBonds, [Link]

O

OEAbsCanonicalConfTest
OEAbsoluteConfTest, [Link]
OEAddExplicitHydrogens, [Link]
OEAddPDBData
OEAddSDData
OEAnd
OEAroModelDaylight
OEAroModelMDL
OEAroModelMMFF
OEAroModelOpenEye
OEAroModelTripos
OEAssignAromaticFlags, [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEAssignFormalCharges, [Link]
OEAssignMDLHydrogens, [Link], [Link]
OEAtomBase, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEAtomGetResidue
OEAtomGetSmallestRingSize
OEAtomIsInAromaticRingSize
OEAtomIsInResidue
OEAtomIsInRing, [Link]
OEAtomIsInRingSize
OEAtomSetResidue
OEAtomStereo
OEB, [Link], [Link]
OEBinary, [Link], [Link], [Link]
OEBinaryFunction
OEBinaryPredicate
OEBondBase, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEBondGetSmallestRingSize
OEBondIsInAromaticRingSize
OEBondIsInRingSize
OEBondStereo, [Link]
OECenter
OECheckHelp
OEClearAromaticFlags
OEClearAromaticity
OEClearPartialCharges
OEClearPDBData
OEClearSDData
OECliqueSearch, [Link]
OECloseStream
OEConfBase, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEConfBaseT
OEConfigure, [Link], [Link], [Link]
OEConfTest, [Link], [Link], [Link]
OECopyPDBData
OECopySDData
OECreateCanSmiString, [Link]
OECreateSmiString
OEDBMol
OEDefaultConfTest
OEDeletePDBData
OEDeleteSDData
OEDetermineComponents, [Link]
OEDetermineConnectivity, [Link], [Link], [Link], [Link]
OEDetermineRingSystems
OEDots
OEElemNo, [Link], [Link]
OEEulerRotate
OEExprOpts, [Link]
OEFindRingAtomsAndBonds, [Link], [Link], [Link]
OEFindRingAtomsAndBonrds
OEFingRingAtomsAndBonds
OEFormalPartialCharges
OEFormat, [Link]
OEFunctions
OEGasteigerInitialCharges
OEGasteigerPartialCharges
OEGetAbsTorsion
OEGetAngle
OEGetAtomicNum
OEGetAtomicSymbol, [Link], [Link]
OEGetAverageWeight
OEGetCovalentRadius, [Link]
OEGetDefaultMass
OEGetDistance
OEGetDistance2
OEGetSDData
OEGetTorsion
OEGraphMol, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEHasAlphaBetaUnsat
OEHasAtomicNum, [Link], [Link]
OEHasAtomIdx
OEHasAtomName, [Link]
OEHasBondIdx
OEHasBondStereoSpecified
OEHasChainID
OEHasConfIdx
OEHasExplicitHydrogens
OEHasFragmentNumber
OEHasImplicitHydrogens
OEHasMapIdx
OEHasOrder, [Link]
OEHasPartialCharges, [Link]
OEHasResidueNumber
OEHasSDData
OEHasStereoSpecified
OEHierFragment
OEHierResidue
OEHierView
OEIFlavor
oeifstream
oeigzstream
OEInterface, [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEIsAromaticAtom
OEIsAromaticBond
OEIsCarbon
OEIsChiralAtom
OEIsChiralBond
OEIsCommonIsotope
OEIsHalogen
OEIsHeavy

OEIsHydrogen, [Link]
OEIsNitrogen
OEIsomericConfTest
OEIsOxygen
OEIsPhosphorus
OEIsPolar
OEIsPolarHydrogen
OEIsRGroup
OEIsRotor
oeisstream, [Link], [Link]
OEIsSulfur
oeistdstream
oeistream
OEIter, [Link], [Link], [Link], [Link], [Link], [Link]
OEIterBase
OEKekulize, [Link]
OELibraryGen, [Link], [Link], [Link]
OEMatchFunc
OEMatchPair
OEMCMol
OEMCMolBAse
OEMCMolBase, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEMCMolBaseT, [Link], [Link], [Link], [Link], [Link]
OEMCSFunc
OEMCSMaxAtoms
OEMCSMaxAtomsCompleteCycles
OEMCSMaxBonds
OEMCSMaxBondsCompleteCycles
OEMCSSearch, [Link], [Link], [Link], [Link]
OEMCSSsearch
OEMol, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEMolBase, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
oemolistream, [Link], [Link], [Link]
oemolostream, [Link]
oemolstream, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OENetCharges
OENot
OENthAtom
OEOFlavor
oeofstream
oeogzstream
OEOpenIStream
OEOpenOStream
OEOr
oeosstream, [Link]
oeostdstream
oeostream
OEParseCommandLine, [Link], [Link], [Link]
OEParseCommandLineLW, [Link], [Link], [Link]
OEParseSmiles, [Link], [Link]
OEPDBOrderAtoms, [Link]
OEPerceiveBondOrders, [Link]
OEPerceiveResidues
OEPercieveResidues
OEPlatform, [Link], [Link]
OEQAtomBase
OEQBondBase
OEQMol, [Link], [Link], [Link], [Link]
OEQMolBase, [Link], [Link], [Link], [Link], [Link], [Link], [Link]
OEReadFASTAFile
OEReadMacroModelFile
OEReadMDLFile
OEReadMol2File
OEReadMolecule, [Link], [Link], [Link], [Link]
OEReadPDBFile
OEReadXYZFile
OERegisterStream
OEResidue
OERMSD
OERotate
OESameChain, [Link]
OESameResidue
OESCMol
OESDDataIter
OESDDataPair, [Link], [Link], [Link], [Link], [Link]
OESet3DHydrogenGeom
OESetIsotopicWeight
OESetPDBData
OESetSDData
OESetTorsion
OESMILESFlag
OEStopwatch
oestream, [Link], [Link], [Link], [Link]
oestreams
OESubSearch, [Link], [Link], [Link], [Link], [Link]
OESubsetMol
OESuppressHydrogens
OESystem, [Link], [Link], [Link], [Link], [Link]
OETMol
OETranslate
OETriposAtomTypeNames
OETriposAtomTypes
OETriposBondTypeNames
OETriposType
OETriposTypeElement
OETriposTypeIndex
OETriposTypeName
OETriposTypeNames
OEUnaryFunction
OEUnaryPredicate, [Link]
OEUniMolecularRxn, [Link]
OEWriteConstMolecule
OEWriteFASTAFile
OEWriteMacroModelFile
OEWriteMDLFile, [Link]
OEWriteMol2File, [Link], [Link]
OEWriteMolecule, [Link], [Link], [Link], [Link]
OEWritePDBFile
OEWriteSettings
OEWriteXYZFile
operator(), [Link], [Link]

P

partial charge, [Link]
PDB, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
PEGetPDBData
pKa

polar hydrogen
PopActive
predicate, [Link], [Link], [Link], [Link], [Link]
PushActive

R

Radius
Reaction Map Index
Reaction Role

RegisterMolParameters
Ring Membership, [Link]
RXN

S

SD, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
SDDataPairs
SDF, [Link], [Link], [Link], [Link]
SetActive, [Link]
SetAlternateLocation
SetAromatic, [Link], [Link], [Link]
SetAtomicNum
SetBFactor
SetBgn
SetChainID
SetConfTest
SetCoords, [Link]
SetEnd
SetExplicitHydrogens, [Link]
SetFlavor, [Link]
SetFormalCharge
SetFormat, [Link]
SetFragmentNumber
SetHyb
SetImplicitHCount, [Link]
SetIndexCode
SetInRing, [Link]
SetIntType, [Link], [Link]
setIsotope
SetMapIdx, [Link]
SetMaxMatches
SetMCSFunc
SetMinAtoms

setModelNumber
SetName, [Link]
SetOrder
SetPartialCharge, [Link], [Link]
SetRadius
SetResidueNumber
SetRxnRole
SetSaveRangs
SetSecondaryStructure
SetSerialNumber
SetStartingMaterial, [Link]
SetStereo
SetSymmetryClass
SetTag, [Link]
SetType, [Link], [Link]
SetValenceCorrection
SetValue, [Link]
SingleMatch
SLN
SMARTS, [Link], [Link], [Link]
SMI
SMILES, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]
SMIRKS, [Link], [Link]
SSSR, [Link], [Link], [Link], [Link]
Sybol, [Link], [Link], [Link], [Link]
Sybyl, [Link], [Link], [Link], [Link]
Symmetry Class

T

torsion
trans

Tripos, [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link], [Link]

V

valence model

X

XML
XMOL

XYZ, [Link]