Print Package

Daylight's Print Package is included in the Database Package and is available as the Print Package program.

Main Features-

Generates Postscript with depictions from TDT/SMILES files, merlin hitlists,and FDT files
Enables printing from xvmeriln, xvthor and pcmodels
Add titles, select format (number rows/columns), linewidths, etc.
Highlight SMARTS in depictions

Commands:

prado- converts TDTSMILES files to postscript

prado [options] < in.[smi|tdt] > out.ps

Example

        NCCc1ccc(O)c(O)c1 DOPAMINE
        CN1C(=O)N(C)C(=O)C(N(C)C=N2)=C12 CAFFEINE
        CCN(CC)C(=O)C1CN(C)C2CC3=CNc(ccc4)c3c4C2=C1 LSD
        N12CCC36C1CC(C(C2)=CCOC4CC5=O)C4C3N5c7ccccc76 STRYCHNINE
        OCC1OC(O)C(O)C(O)C1O GLUCOSE
        Nc1cc(nc(N)n1=O)N2CCCCC2 MINOXIDIL
        C123C5C(O)C=CC2C(N(C)CC1)Cc(ccc4O)c3c4O5 MORPHINE
        N1N([Hg-][O+]=C1N=Nc2ccccc2)c3ccccc3 MERCUROUS CARBAZONE COMPLEX
        NC(Cc1c[nH]c2ccccc12)C(O)=O TRYPTOPHAN
        COC(=O)COc1ccccc1 PHENOXYACETICACID,METHYLESTER
        [Cl-].[Cl-].NC(=O)c2cc[n+](COC[n+]1ccccc1C=NO)cc2 HI-6
        CCCN(CCC)C1Cc2c[nH]c3ccc(OC)c(C1)c23 BAYR1531
        CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 DIAZEPAM
        CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O TESTOSTERONE
        CC4=O[Rh]1([CH2]=C12=[CH2][Rh]23(O=C(=[CH]=C(=O3)C)C)C#O)(O=C(=[CH]4)C)C#O AA

treetops- converts FDT (Formatted Data Tree) files to postscript

treetops [options] < in.fdt > out.ps

Example-
        FDT file from Thorlookup
        SMILES=>COc1ccc2CC3C4C=CC(O)C5Oc1c2C54CCN3C
        =>Remark=>This data excerpted from Spresi93 and Pomona93c.
        =>SPRESI Registry Number=>126226-200
        =>SPRESI Registry Number=>126226-209
        =>=>Isomer=>COc1ccc2C[C@H]3[C@@H]4C=CC(O)C5Oc1c2[C@]54CCN3C
        =>SPRESI Registry Number=>126226-401
        =>=>Isomer=>COc1ccc2C[C@@H]3[C@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C
        =>SPRESI Registry Number=>126226-602
        =>=>Isomer=>COc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](O)[C@@H]5Oc1c2C54CCN3C
        =>SPRESI Registry Number=>126226-707
        =>=>Isomer=>COc1ccc2CC3C4C=C[C@@H](O)[C@H]5Oc1c2[C@]54CCN3C
        =>SPRESI Registry Number=>126226-803
        =>=>Isomer=>COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C
        =>SPRESI Registry Number=>126226-811
        =>=>Isomer=>COc1ccc2C[C@@H]3[C@@H]4C=CC(O)C5Oc1c2[C@]54CCN3C
        =>POMONA Name=>PREINE
        =>=>Conformation=>-204.02=>Name=>PREINE=>3D-coords=>5.12,0.49,0.33,etc.,
        etc.,-3.77,-2.52,0.58=>Source=>CONCORD293
        =>=>Orientation=>CONCORD293=>TR matrix=>0.45545,-0.47645,0.65594,2.98298,-0.14266,-2.67709

tablet- converts tab-delimited file (merlin hitlist) to postscript (with depictions)

tablet [options] in.tab > out.ps

Example

SMILES=>CAS No=>Local name=>Activity=>CLOGP

NCCc1ccc(O)c(O)c1=>51-61-6=>DOPAMINE=>ADRENERGIC=>-0.051

Cn1cnc2n(C)c(=O)n(C)c(=O)c12=>58-08-2=>CAFFEINE=>STIMULANT=>0.056

CCN(CC)C(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34=>50-37-3=>"LYSERGICACID,DIETHYLAMIDE"=>HALLLUCINOGENIC (5-HT2-AGONIST)=>2.498

O=C1CC2OCC=C3CN4CCC56C4CC3C2C6N1c7ccccc75=>57-24-9=>STRYCHNINE=>CNS STIMULANT (VET)=>-0.365

OCC1OC(O)C(O)C(O)C1O=>50-99-7=>GLUCOSE=>""=>-3.529

Nc1cc(nc(N)n1=O)N2CCCCC2=>38304-91-5=>MINOXIDIL=>ANTIHYPERTENSIVE=>1.068

CN1CCC23C4Oc5c3c(CC1C2C=CC4O)ccc5O=>57-27-2=>MORPHINE=>ANALGESIC (NARCOTIC)=>0.182

N1N([Hg-][O+]=C1N=Nc2ccccc2)c3ccccc3=>""=>MERCUROUS CARBAZONE COMPLEX=>""=>""

Tablet output

Daylight Chemical Information Systems Inc.