Print Package
Daylight's Print Package is included in the Database Package
and is available as the Print Package program.
Main Features-
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Generates Postscript with depictions from TDT/SMILES files, merlin hitlists,and
FDT files
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Enables printing from xvmeriln, xvthor and pcmodels
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Add titles, select format (number rows/columns), linewidths, etc.
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Highlight SMARTS in depictions
Commands:
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prado- converts TDTSMILES files to postscript
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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
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treetops- converts FDT (Formatted Data Tree) files to postscript
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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
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tablet- converts tab-delimited file (merlin hitlist) to postscript
(with depictions)
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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.