Index

A | B | C | E | G | I | M | N | O | P | Q | R | S | X

A

AUC

B

B-factor

C

canonical isomeric SMILES
chiral atom
CSV
CUDA

E

expert

G

Grapheme TK classes
OE2DActiveSiteDisplay, [1], [2], [3]
OE2DActiveSiteDisplayOptions
OE2DActiveSiteLegendDisplayOptions
OE2DPropMap, [1], [2]
OEAtomGlyphBase
OEAtomGlyphCircle, [1]
OEBondGlyphBase, [1], [2]
OEBondGlyphZigZag
OEColorGradientDisplayOptions, [1], [2]
OEDrawEyelashSurfaceArc
OEPeptideDisplayOptions
OEPlotMarker
OERamachandranPlot, [1]
OESurfaceArc
OESurfaceArcFxnBase, [1]
Grapheme TK examples
activesitemaps2img.py
activity2pdf.py
atomprop2img.py, [1]
bfactor2img.py
bfactormap2img.py, [1]
complex2img.py
contactmap2img.py
dihedral2img.py
dipole2img.py
elecdensity2img.py
enumfrags2pdf.py
fragxlogp2img.py
fragxlogp2pdf.py
properties2img.py
psa2img.py
psa2pdf.py
rama2img.py
shapeoverlap2pdf.py
simcalc2img.py
simcalc2pdf.py
unpairedmap2img.py
xlogp2img.py
xlogp2pdf.py
Grapheme TK functions
OEAddGlyph, [1], [2], [3], [4], [5]
OEDraw2DSurface, [1], [2]
OEDrawActiveSiteLegend
OEDrawCircle
OEDrawColorGradient, [1], [2]
OEDrawDefaultSurfaceArc
OEDrawPeptide
OEDrawUnpairedInteractionMapLegend
OEGetMoleculeSurfaceScale, [1], [2], [3]
OEPrepareActiveSiteDepiction, [1], [2], [3], [4]
OEPrepareDepictionFrom3D, [1], [2], [3]
OERenderActiveSite
OERenderActiveSiteMaps
OERenderBFactorMap
OERenderContactMap
OERenderRamachandranPlot, [1]
OERenderUnpairedInteractionMap
OESetSurfaceArcFxn, [1], [2]
Grapheme TK namespaces
OEPeptideLabelStyle
OEPlotMarkerStyle
GraphSim TK classes
OECreateFastFPDatabaseOptions
OEFPDatabase
OEFPDatabaseOptions, [1]
OEFPHistogram
OEFastFPDatabase, [1], [2]
OEFastFPDatabaseParams
OEFingerPrint, [1], [2]
OESimScore
GraphSim TK examples
fp2oeb.py
fphist2img.py
fprocs2img.py
getcore.py
makefastfp.py
moldb_simcalc.py
searchfastfp.py
shapeoverlap2pdf.py
simcalc2img.py
simcalc2pdf.py
GraphSim TK functions
OEAreCompatibleDatabases
OECreateFastFPDatabaseFile
OEGetFPCoverage
OEGetFPOverlap
OEGetFPType
OEGetSimilarityMeasureName
OEMakeFP, [1]
OESetupFPDatabaseOptions
OESetupFingerPrint
OETanimoto

I

image
JPG
PNG, [1]
TIFF
in-memory, [1]
intermediate

M

matplotlib examples
fphist2img.py
fprocs2img.py
roc2img.py
memory-mapped, [1]
MolProp TK classes
OEFilter
MolProp TK examples
addxlogp.py
fragxlogp2img.py
fragxlogp2pdf.py
propertiesimg.py
psa2img.py
psa2pdf.py
xlogp2img.py
xlogp2pdf.py
MolProp TK functions
OEGet2dPSA
OEGetXLogP, [1], [2]

N

novice
numpy examples
fprocs2img.py

O

OEChem TK classes
OEAtomBondSet, [1], [2], [3], [4], [5], [6], [7], [8]
OEColorStop, [1], [2], [3], [4]
OEGetResidueIndex
OEGroupBase
OEInteractionHint
OEInteractionHintContainer, [1], [2], [3], [4], [5], [6]
OELibraryGen
OELigandInteractionHintComponent
OELinearColorGradient, [1], [2], [3], [4], [5], [6], [7], [8], [9]
OEMolDatabase, [1], [2]
OENearestNbrs
OEPerceiveInteractionOptions, [1], [2]
OEPlaceHydrogens
OEProteinInteractionHintComponent
OEResidue, [1]
OESubSearch, [1], [2], [3]
OESubsetMol
OEChem TK examples
activesitemaps2img.py
activity2pdf.py
addpartialcharge.py
atomprop2img.py, [1]
bfactor2img.py
bfactormap2img.py, [1]
can_am1_bcc.py
complex2img.py
contactmap2img.py
csv2html.py
csv2pdf.py
csv2pptx.py
csv2xlsx.py
dihedral2img.py
dipole2img.py
elecdensity2img.py
enumfrags.py
enumsubstitutions.py
fp2oeb.py
fprocs2img.py
frags2img.py
frags2pdf.py
fragxlogp2img.py
fragxlogp2pdf.py
getcore.py
libgen2pdf.py
mdlsearches2pdf.py
mol2img.py
moldb_complexitysort.py
moldb_create.py
moldb_gettitles.py
moldb_molchunk.py
moldb_molcount.py
moldb_molextract.py
moldb_randomsample.py
moldb_simcalc.py
moldb_titlesort.py
properties2img.py
psa2img.py
psa2pdf.py
rama2img.py
reaction2img.py
reordercsv.py
reordercsv.py.py
samering.py
shapeoverlap2pdf.py
simcalc2img.py
simcalc2pdf.py
symmetry2img.py
unpairedmap2img.py
xlogp2img.py
xlogp2pdf.py
OEChem TK functions
OEAddExplicitHydrogens
OEAtomGetResidue, [1]
OEBuildMDLQueryExpressions, [1]
OEDetermineComponents
OEFindRingAtomsAndBonds
OEGetSDDataIter, [1], [2], [3]
OEGetTag, [1]
OEGetTorsion
OEHasResidue, [1]
OEMMFF94PartialCharges, [1]
OEMMFFAtomTypes
OEMolToSmiles
OEPerceiveInteractionHints, [1], [2], [3], [4], [5], [6]
OEPerceiveSymmetry
OEReadMDLQueryFile
OEReadMDLReactionQueryFile
OESetSDData
OESubsetMol, [1], [2]
OESuppressHydrogens, [1]
OETriposAtomTypeNames
OEChem TK namespaces
OEExprOpts
OEChem TK predicate
OEAtomIsInResidue
OEChem TK predicates
OEAtomIsInProduct, [1]
OEAtomIsInReactant
OEHasGroupType
OEHasMapIdx
OEIsAtomMember, [1], [2], [3], [4]
OEIsBondMember
OEIsCarbon
OEIsHeavy
OEIsRotor
OENotAtom
OENotBond
OEPartPredAtom
OEUnaryAtomPred
OEUnaryBondPred
OEUnaryInteractionHintPred
OEDepict TK class
OE2DMolDisplay
OEFont
OEDepict TK classes
OE2DMolDisplay, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16]
OE2DMolDisplayOptions, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10]
OEHighlightByBallAndStick
OEHighlightByCogwheel
OEHighlightByColor, [1]
OEHighlightByStick
OEImage, [1], [2], [3], [4], [5]
OEImageFrame, [1], [2], [3]
OEImageGrid, [1], [2]
OEImageTable
OEImageTableOptions
OEPen
OEPrepareDepictionOptions, [1]
OEReport, [1], [2], [3], [4], [5], [6], [7]
OESVGGroup, [1]
OEDepict TK examples
activesitemaps2img.py
activity2pdf.py
atomprop2img.py, [1]
bfactor2img.py
bfactormap2img.py, [1]
complex2img.py
contactmap2img.py
csv2html.py
csv2pdf.py
csv2pptx.py
csv2xlsx.py
dihedral2img.py
dipole2img.py
elecdensity2img.py
enumfrags2pdf.py
frags2img.py
frags2pdf.py
fragxlogp2img.py
fragxlogp2pdf.py
libgen2pdf.py
mdlsearches2pdf.py
properies2img.py
psa2img.py
psa2pdf.py
rama2img.py
reaction2img.py
shapeoverlap2pdf.py
simcalc2img.py
simcalc2pdf.py
symmetry2img.py
unpairedmap2img.py
xlogp2img.py
xlogp2pdf.py
OEDepict TK functions
OEAddHighlightOverlay
OEAddHighlighting, [1], [2], [3], [4], [5], [6]
OEAddSVGHover, [1]
OEDrawBorder, [1]
OEDrawCurvedBorder
OEDrawSVGHoverText
OEEstimateTextWidth, [1]
OEGetCenter
OEGetMoleculeScale, [1]
OEPrepareAlignedDepiction, [1]
OEPrepareDepiction, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10]
OERenderMolecule, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], [20]
OERenderMoleculeToString
OEWriteImage, [1]
OEGetActiveSiteInteractionHintTypes
OEInteractionHint
OEInteractionHintComponentTypeBase
OEInteractionHintContainer
OEInteractionHintFragment
OEInteractionHintTypeBase
OEIsValidActiveSite
OEMedChem TK examples
enumfrags.py
enumfrags2pdf.py
frags2img.py
frags2pdf.py
fragxlogp2img.py
fragxlogp2pdf.py
moldb_complexitysort.py
OEMedChem TK functions
OEGetFuncGroupFragments, [1], [2]
OEGetRingChainFragments, [1], [2]
OEGetRingLinkerSideChainFragments, [1], [2]
OETotalMolecularComplexity
OEPerceiveInteractionHints
OEPerceiveInteractionOptions
Omega TK classes
Omega
Omega TK examples
can_am1_bcc.py

P

Pillow, [1]
Pillow examples
mol2img.py
popcount
python-pptx examples
csv2pptx.py

Q

Quacpac TK examples
addxlogp.py
can_am1_bcc.py
Quacpac TK functions
OEAssignPartialCharges
OERemoveFormalCharge, [1], [2]

R

ROC curve

S

scikit-learn examples
fprocs2img.py
Shape TK examples
shapeoverlap2pdf.py
SMARTS
SMILES
SMIRKS

X

XlsxWriter examples
csv2xlsx.py