PrintPackage

Daylight's PrintPackage is included in the Database Package and is also available on its own.

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

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-coords5.12,0.49,0.33,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.