Index

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 OEFastFPDatabase, [1], [2] OEFastFPDatabaseParams OEFingerPrint, [1], [2] OEFPDatabase OEFPDatabaseOptions, [1] OEFPHistogram 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] OESetupFingerPrint OESetupFPDatabaseOptions 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 OEAddHighlighting, [1], [2], [3], [4], [5], [6] OEAddHighlightOverlay 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