display pdf from byte array c# : Rotate individual pages in pdf Library control component .net azure html mvc ChemBioDraw%20v14%20User%20Guide18-part1452

Option
Action
Mass,ordistancefromthe“Units”submenu.ForLog(Mass)and
Massthehighestvalueisonthetop.Fordistancethehighest
value'1'isatthebottom.
ShowLane
Labels.
Alabelappearsforeverylane.Youcanrenameandrotateitto
anydesiredangle.Whenoneofthelabelsisrotated,alltheother
labelsarealsorotatedbythesameangle.
SetRange...
Adialogboxpromptingforthenewrangeappears.Theexpected
valuesenteredinthisdialogarealways“kDa”.Thedefaultvalue
forrangeis10to10,00,000(Mass),1to6(Log),and0to1
(Distance).Whenyouchangetherange,thebandsthatfalloutof
rangearehidden.
AddBands...
Adialogboxpromptingforthemassofthenewbandstobecre-
atedintheselectedlaneappears.Spaceisusedasaseparator.
Onlynumbersareallowed.Youcanalsoaddbandsbyhovering
overtheplatelanewiththeALTkeypressed.Thecursor
changesto'+',andclickingontheplatewilldepositanewband.
AddLane
Addsanewlane.
DuplicateLane
Addsaduplicatelane.CTRL+draggingaselectedlane
alsoduplicatesalane.
DeleteLane
Deletesalane.
Alloftheitemsinaparticularlanecanbemodifiedsimultaneously,byhoveringoverthelaneandselectingthe
requiredcontextmenuoption.Forexample,youcandisplayalltheitemsinalaneinaspecificcolor,orhavethemdis-
playspecificstyles.
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Youcanperformthefollowingactiononaband:
Option
Action
Showsize.
Thecurrentvalueofthebandappearsaboveit.Thevalueis
alwaysshownontopoftheband,andisalwaysboundtoit.
Ifyoudragittoanotherposition,atetherappearsbetween
thebandandthetext.
YoucanmovethemarkerlabelbypressingtheALTkey.
SetSize.
Adialogboxpromptingforthenewmass(size)oftheband
appears.Thebandwillbeautomaticallymovedaccordingto
itsnewvalue.Youcanlocatethebandsthatfalloutofrange
andarehidden.
Style
Specifythestylefortheselectedband.Therearefourpos-
siblestyleoptionsavailable-Filled,Notfilled,dashed-bold,
anddoubled-filledbands.Thestylescanalsobecombined.
SetCustom
Band
Adialogboxpromptingyoutoselectagraphicfiletobedis-
playedastheselectedbandappears.
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Option
Action
DuplicateBand
Toduplicateaband,selectabandandCTRL+drag.
RemoveCus-
tomBand
Thecustombandsettingisremovedfortheselec-
tedbandandthebandappearsinitsdefaultstyle.
DeleteBand
Deletesabandfromthelane.Youcanalsodeletethebands
inalanebyhoveringoverthemandpressingDelete.
Note:Youcanhaveemptylanes.
ChemNMR(UltraFeature)
UsingChemNMR,youcanestimateanddisplayprotonandCarbon-13chemicalshiftsforaselectedmolecule.
AswithChemBioDraw,youcanalsouseChemBio3DtopredictNMR.ChemBio3Dincludesseveralinterfacesto
computationalchemistrypackageswhichpredictNMR.SomepackagespredictIRspectraandotherspectraaswell.
FormoreinformationonChemBio3Dpackages,whichhaveNMRpredictions,andtheiravailableparameters,seethe
Chem&Bio3DUserGuide.
SettingParametersValuesinChemNMR
UsetheChemNMRoptioninPreferencesdialogtosettheparametervaluesinChemNMR.Seetheexamplebelow:
Solvent
Thesolventisnotuser-definableinChemNMR,exceptbyaddingnewcustomshiftcorrectiondata.Mostspectrain
thedefaultChemNMRdatabasearerunindeuteratedchloroform,butthedatabaseisintendedtobesolvent-free.In
ChemBioDraw,youcanseteitherdeuteratedchloroform,ordeuterateddimethylsulfoxideassolventfromthePrefer-
encesdialog.Spectralshiftswhichdependonthesolventaregenerallyindicatedas"rough"predictions.
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SpectrometerFrequency
ChemNMR'sdefaultforestimatingprotonNMRisaspectrometerfrequencyof300MHz.Tochangethedefaultfre-
quency,eithersetthenewfrequencyusingthePreferencesdialog,orholdthe<Alt>keywhileselectingPredict1H-
NMRShifts,andenterafrequencyinMHzandrunthespectrum.Thenewfrequencywillapplyuntilyouresetit,
includingafterclosingChemBioDraw.ThespectrometerfrequencyparameteronlyappliestoprotonNMR.
Forfurtherinformation,see:
"NMRShifts"onpage174(HowtorunNMRpredictionsinChemDraw)
"AssigningStructurestoSpectra"onpage175(Re-linkingatomstopeaks)
"ViewingSpectralAssignments"onpage175(Peaksassociatedwithatoms)
"RemovingSpectralAssignments"onpage175(Dissociatingpeaksfromatoms)
"CustomShiftCorrectionData"onpage176(Addingnewspectruminformation)
"ChemNMRLimitations"onpage179(Elementsandstandarddeviations)
"NMRReferences"onpage179(Sourcecitations)
NMRShifts
ChemNMRestimateschemicalshiftsforallhydrogenorcarbonatomsforwhichadditivityrulesareavailable.Fol-
lowingahierarchicallist,itfirstidentifieskeysubstructuresofamolecule.Asubstructureprovidesthebasevaluefor
theestimatedshift.Forexample,benzenewouldbethekeysubstructureoftrinitrotoluene.
Whenasubstructureisaringsystemnotavailableinthedata,ChemNMRapproximatesitsbaseshiftusingembed-
dedringsand,ifnecessary,willdisassembletheringintoacyclicsubstructures.
ChemNMRviewsremainingpartsofthemoleculeassubstituentsofasubstructure.Eachsubstituentaddsto,orsub-
tractsfrom,thebaseshiftofthesubstructuretowhichitisattached.Additivityrulesdeterminetheincrementofeach
contribution.Ifanincrementforasubstituentcannotbedetermined,ChemNMRusesembeddedsubstituents—smal-
lerstructuralunitswiththesameneighboringatoms.Or,itwilluseincrementsofidentical,orembeddedsubstituents,
ofacorrespondingsubstructurebyassumingthattheeffectsofthesubstituentsareofthesamemagnitude.
ChemNMRprovidesadetailedprotocoloftheestimationprocessapplied.Itgivessubstructuresasnames,com-
poundclassesinmostcases,substituentsintheformofalinearcode,respectively.
Italsoimplementsmodelsforethylenes(cis/trans)andcyclohexanes(equatorial/axial)
Toview
1
Hor
13
CNMRinformation:
1. Selectastructure.
2. NavigatetoStructure>Predict1H-NMRShiftsorPredict13C-NMRShifts.
ChemNMRredrawsthemoleculewiththeestimatedshiftsanddisplaystheinformationandlinespectruminanew
window.
ModifyingNMRFrequency
YoucanchangethedefaultNMRfrequencyof300MhzinChemDrawProtonNMRpredictions.
Tochangethefrequency:
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1. NavigatetoFile>Preferences.ThePreferencesdialogappears.
2. SelectChemNMRoption.
3. SpecifythenewfrequencyintheFrequencytextbox.
4. ClickOK.
5. NavigatetoStructure>Predict1H-NMRShifts..ThepredictedNMRspectrumappears.
AssigningStructurestoSpectra
ChemBioDrawUltraletsyouassignstructurestospectra.Youcanthendisplaythestructureassociatedwithaspe-
cificpeakbyplacingthepointeronthatpeak.
Toassignstructurestospectra:
1. Openaspectralfile.
2. Drawthestructure(orstructures)toassigntothespectrum.
3. Selectspecificatomsandbondsinthestructure.
4. <Shift>+clickthepeak,orpeaks,towhichyouwantthestructureassigned.
Theselectionrectanglesurroundstheselectedobjects.
5. NavigatetoStructure>MakeSpectrum-StructureAssignment.
Theselectedatomsandbondsinthestructureareassociatedwiththeselectedspectralpeaks.
ViewingSpectralAssignments
Toviewspectralassignments:
1. ClicktheLassoorMarqueetool.
2. Placethepointeroverapeak.Theassignedatomsorbondsarehighlighted.
RemovingSpectralAssignments
Toremovespectrumtostructureassignments:
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1. ClicktheLassoorMarqueetool.
2. Selecttheobjectsfromwhichtoremovetheassignment.
3. NavigatetoStructure>ClearSpectrum-Structure.
CustomShiftCorrectionData
YoucanaddyourownshiftcorrectiondataforprotonpredictiontosupplementtheexistingdatathattheChemNMR
algorithmuses.YouprovideyourdatainanSDfileandusethefiletoupdatetheChemBioDrawChemNMRdatabase.
Usingathird-partytool,suchasACDLabssoftwareorMnovaLite,youcanenhanceyourpredictionresults,thereby
supportingyouranalysisprocess.WithMnovaLite,youcanassignyourspectrainMnovaNMRandsavethose
assignmentstoanSDfile.AddthemtoChemNMRdatabase.Withenoughaddeddata,thepredictionresults
improve.(Consultyourapplication’sUserGuideforinstructions).
NMRDataFormat
ThecorrectiondatathatyouaddtoyourSDFfilemustbeinthisformat:
> <SHIFT>
<atom_id>,<shift_value>,<ignored>
Forexample:
> <SHIFT1>
2,9.61,0.0
> <SHIFT2>
3,8.92,0.0
Thecorrectiondataforeachmoleculemustappearafterthemolecule’sstructuraldata.Forexample,ifyourSDFfile
includesbenzene,theNMRdatamustimmediatelyfollowthebenzenestructuraldata.
UpdatingtheChemNMRDatabase
OnceyouhaveanSDFfilethatcontainsthesupplementary,followthesestepstoupdatetheChemNMRdatabase:
1. ExitChemBioDraw.
2. LocatetheChemBioDrawChemNMRdirectory.
3. OpenaDOSprompt:
InWindows8,navigatetoStart>RunandentercmdintheRunwindow.ClickOK.
InWindows7,gotoStartandentercmdinthesearchfield.Pressthe<Enter>key.
4. AttheDOSprompt,navigatetotheChemNMRdirectoryinstep2.
5. Enterthecommand:
MakeChemNMRUserDB.exe <inputfile> <resourcedirectory> <outputdirectory>
where
<inputfile>isthefullpathandfilenameoftheSDFfilethatcontainsthecorrectiondata.
<resourcedirectory>and<outputdirectory>arethefullpathtotheChemNMRdirectory.
6. RestartChemBioDraw.
RestoringDefaultNMRData
TostopusingyourowndataandrestoreChemBioDrawtoitsoriginalsettings:
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1. ExitChemBioDraw.
2. LocatetheChemNMRdirectory.
3. DeletethefilesUshiftdb5H1.txtandUsimilvecx.h1.
4. RestartChemBioDraw.
ExampleSupplementaryData
TheexamplebelowrepresentsanSDFfilethatincludessupplementaryNMRdatafortwostructures.Thesup-
plementarydatafollowsthestructuredataandisshadedgrayforclarity.
ACD/Labs07190711112D
14140000000015V2000
5.7578-1.99920.0000C000000000000
5.7578-3.32670.0000C000000000000
4.6062-1.32750.0000C000000000000
4.6062-3.98250.0000N000000000000
3.4547-1.99920.0000C000000000000
3.4547-3.32670.0000C000000000000
6.9094-1.32750.0000N030000000000
8.0609-1.99920.0000O050000000000
6.9094-0.00000.0000O000000000000
2.3031-1.32750.0000C000000000000
2.3031-0.00000.0000C000000000000
1.1516-1.99920.0000C000000000000
1.1516-3.32670.0000O000000000000
0.0000-1.32750.0000O000000000000
1210000
1320000
1710000
2420000
3510000
4610000
5620000
51010000
7810000
7920000
101110000
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101210000
121320000
121410000
MZZC15
MZZC26
MZZC34
MZZC41
MZZC53
MZZC62
MCHG2718-1
MZZC79
MZZC813
MZZC910
MZZC107
MZZC118
MZZC1211
MZZC1312
MEND
><ID>
1
><solvent>d6-DMSO><SHIFT1>2,9.61,0.0><SHIFT2>3,8.92,0.0>
<SHIFT3>6,9.01,0.0><SHIFT4>10,3.11,0.0><SHIFT5>11,1.16,0.0>
<SHIFTS>5$$$$ TH><solvent>d6-DMSO><SHIFT1>2,9.6,0.0>
<SHIFT2>3,8.91,0.0><SHIFT3>6,9.11,0.0><SHIFT4>10,2.75,0.0>
<SHIFT5>11,1.17,0.0><SHIFT6>12,2.41,0.0><SHIFTS>6$$$$
ACD/Labs07190711112D15150000000016V20007.1683-1.95210.0000C0000
000000007.1683-3.24840.0000C0000000000006.0438-1.29620.0000C
0000000000006.0438-3.88870.0000N0000000000004.9194-1.9521
0.0000C0000000000004.9194-3.24840.0000C0000000000008.2927-
1.29620.0000N0300000000009.4171-1.95210.0000O050000000000
8.2927-0.00000.0000O0000000000003.7950-1.29620.0000C00000000
00003.7950-0.00000.0000C0000000000002.2489-2.17080.0000C0000
000000001.1401-1.51490.0000C0000000000000.0000-2.15520.0000O
0000000000001.1401-0.21860.0000O0000000000001210000132
000017100002420000351000046100005620000510100007
810000792000010111000010121000012131000013142000013
1510000MZZC15MZZC26MZZC34MZZC41MZZC53MZZC62MCHG2718-
1MZZC79MZZC814MZZC910MZZC107MZZC118MZZC1211MZZC1312MZZC
1413MEND><ID>2
><solvent>d6-DMSO><SHIFT1>2,9.6,0.0><SHIFT2>3,8.91,0.0>
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<SHIFT3>6,9.11,0.0><SHIFT4>10,2.75,0.0><SHIFT5>11,1.17,0.0>
<SHIFT6>12,2.41,0.0><SHIFTS>6$$$$
ChemNMRLimitations
Theprogramhandlesthefollowingelementsandisotopes:
H,D,He,Li,Be,B,C,N,O,F,Ne,Na,Mg,Al,Si,P,S,Cl,Ar,K,Ca,Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Ga,
Ge,As,Se,Br,Kr,Rb,Sr,Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd,In,Sn,Sb,Te,I,Xe,Cs,Ba,La,Ce,Pr,Nd,
Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu,Hf,Ta,W,Re,Os,Ir,Pt,Au,Hg,Tl,Pb,Bi,Po,At,Rn,Fr,Ra,Ac,
Th,Pa,U,Nep,Pu,Am,Cm,Bk,Cf,Es,Fm,Md,No,Lr.
Functionalgroupsareexpandedautomatically.
Inthecaseof1HNMR,itestimatesshiftsofabout90%ofallCH
x
-groupswithastandarddeviationof0.2.-0.3
ppm.Theuseofpolarsolventsmaystronglyincreasethesedeviations.Itdoesnotestimateshiftsofhydrogen
atomsbondedtoheteroatomsbecausetheyaresignificantlyaffectedbysolvents,concentration,impurities,and
stericeffects.
Incaseof13CNMR,itestimatesover95%oftheshiftswithameandeviationof-0.29ppmandstandarddeviation
of2.8ppm.
NMRReferences
SourcesforChemBioDrawNMRdataincludethefollowingpublications:
Fürst,A.;Pretsch,E.Anal.Chim.Acta1990,229,17.
Pretsch,E.;Fürst,A.;BadertscherM.;Bürgin,R.;Munk,M.E.J.Chem.Inf.Comp.Sci.1992,32,291-295.
BürginSchaller,R.;Pretsch,E.Anal.Chim.Acta1994,290,295.
BürginSchaller,R.;Arnold,C.;Pretsch,E.Anal.Chim.Acta1995,312,95-105.
BürginSchaller,R.;Munk,M.E.;Pretsch,E.J. Chem.Inf.Comput.Sci.1996,36,239-243.
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ChemDraw/Excel and CombiChem
ChemDraw/Excelisanadd-inforMicrosoftExcelforWindows.Youcanaddchemicalstructuresandotherdatafrom
ChemBioDraworaChemBioFinderdatabasetoanExcelworksheet.Afterward,youcancalculateanyofavastarray
ofstructuralpropertiesorexaminesearchresultsfromanSDfile.IthasthesamesearchfeaturesasChemFinder.
Whenyouinstalltheadd-in,aChemOfficemenuisaddedtotheExcelmenuandatoolbarappears.
SettingUpChemDraw/Excel
WhenyouinstallChemDraworChemBioDraw,ChemDraw/Excelisalsoinstalled.TheChemDraw/Exceladd-in
addsanewtabtoExcel2007,Excel2010,Excel2013ribboninterface.
IftheChemDraw/Exceladd-inisdisabled,toenableit:
1. GotoFile>Options>Add-ins.
2. SelectChemDrawforExcelandclickGo.
3. FromAdd-InswindowmakesureChemDrawforExcelandChemDrawExcel14 functionsarechecked.
4. ClickOK.
ChemDraw/Exceladd-inmayalsobedisabledbysomeotherthird-partyproductbyprogrammaticallychanging
registryvalues.Inthiscase,youcanenableitbyresettingthevalueof"LoadBehavior"at:HKEY_LOCAL_
MACHINE\SOFTWARE\Microsoft\Office\Excel\Addins\ChemDrawExcelAddIn14.ExcelAddInandHKEY_LOCAL_
MACHINE\SOFTWARE\Wow6432Node\Microsoft\Office\Excel\Addins\ChemDrawExcelAddIn14.ExcelAddIn( for
64-bitsystemrunning32-bitMicrosoftOffice).Resetthevalueof‘LoadBehavior’to3from0andre-launchExcel.
TouseChemDraw/Excel,openaChemOfficeworksheet.GotoChemOffice14>NewChemOfficeWorksheet.
Whenaworksheetisactive,ChemDraw/Excelappearsinthetitlebar.
ToconvertanormalExcelworksheetintoaChemDraw/Excelworksheet,gotoChemOffice14>ConvertWork-
sheet.“ChemDrawforExcel”appearsintheExceltitlebar.
OlderChemDraw/Excelworkbooksmaybeincompatiblewiththelatestadd-in.Therefore,youmayneedtoupgrade
them.Toupgrade,gotoChemOffice14>UpgradeWorkbook.
Importingtables
ChemDraw/Excelletsyouimportfrom:
MDLSDFiles.Importsallrecordsinthefile.Bydefault,thenameofthestructureisitschemicalformula.However,
youcanchangethenamebyusingNameMoleculecommand.MDLSDFilesaresupportedonlyinChemBioDraw
UltraandChemDrawProonly.
ChemBioFinderDatabases(CFW,CFX).Importsallfieldsstoredinthemainform.
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