Volume 2 Chapter 10 Search Menu PEPTIDE-SEQ

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PRINT

Function

PRINT is used to specify the content and format of text information displayed for a hit.

Graphics QUEST3D Procedure

Equivalent commands in Graphics QUEST3D are discussed under PRINT EXTRA, PRINT NO-HIT, PRINT REFC, PRINT STAND

Basic QUEST Syntax

PRINT n abcd efgh .....

n is the print option number

abcd, efgh etc. are optional search keywords

Remarks

The information which can be displayed for a hit is of 3 types:

(a) The standard reference items are: Normally the standard reference items are always displayed.

(b) If the search question contains tests involving items other than those in (a) then these items will be displayed as part of the hit information.

For example, if a search test involves *BCLA then the basic class information will be displayed in the hit.

(c) Specified items are indicated by the appropriate search keywords.

For example, if you specify SPAC then the space group symbol will be displayed as part of the hit information.

The complete list of items which can be displayed is:

ADAT    CCOM    ERRO     METR     PREF     RCP6     SYNO    AUTH
CODE    EVER    MSDB     PROP     RCVO     TEMP     BCLA    COMP
FORM    NBSI    QUAL     REFC     TOLE     BATC     COOR    FSKY
NRES    RCP1    REMA     VOLU     BRV1     DENC     INTF    NW01
RCP2    RFAC    YEAR     BRV2     DENM     MATF     NW02    RCP3
SIGF    ZPRI    CASN     DENX     MAXA     NW03     RCP4    SPAC
ZVAL    CATF    DISO     MDAT     PAGE     RCP5     SPGN
The value of n in PRINT n controls both the content and format of the hit display.

Allowed values of n are: 1-5 and 7-10.

For n=7-10 there are two possible formats - standard and compact.

In standard format each standard reference item starts on a new line whereas in compact format all items are concatenated and separated from each other by //

The standard format is undoubtedly much easier to read.

The various print options are now summarised with an indication of the examples which illustrate their use:

Option Number 1
Hit statistics only

Ex. 12

Option Number 2
Reference codes for hits and statistics

Ex. 13

Option Number 3
Debug display of SCREEN record for each hit

Ex. 14

Option Number 4
Debug display of TEXT record for each hit

Ex. 15

Option Number 5
Debug display of all records for each hit

Ex. 16

Option Number 7
Standard reference items and specified items for each hit

Compact format

Ex. 11

Option Number 8
Standard reference items, search test items and specified items for each hit

Compact format

Ex. 9

Option Number 9
Standard reference items and specified items for each hit

Standard format

Ex. 10

Option Number 10
Standard reference items, search test items and specified items for each hit

Standard format

Exs. 1-8

In practice, option number 10 is the most widely used and is recommended by the CCDC.

In the above list option number 6 is missing - this value could be used for a special user-defined display.

N.B. If no PRINT instruction is used and no INIT declared then QUEST sets n=8.

If no PRINT instruction is used and INIT is declared then QUEST sets n=10.

Basic QUEST Procedure

Most of these examples will be illustrated using the entry with reference code ALDCAR.

Ex.1

PRIN 10
T1 *SURN JACOBSON
QUES T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
orthorhombic form, insecticidal activity
C7 H14 N2 O2 S1
F.Takusagawa,R.A.Jacobson
J.Agric.Food Chem., 25, 333,1977
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

All standard reference items are present in this entry and are displayed with each starting on a new line.

Note that the four components of the journal reference are linked together on the same line and that the journal coden is replaced by the abbreviated journal name.

Ex.2

PRIN  10  SPAC  ZVAL  ZPRI  NRES
T1 *SURN JACOBSON
QUES  T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
orthorhombic form, insecticidal activity
C7 H14 N2 O2 S1
F.Takusagawa,R.A.Jacobson
J.Agric.Food Chem., 25, 333,1977
*SPAC=Pcab // *ZVAL=8.00 // *ZPRI=1.00 // *NRES=1 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

In this example four items have been specified in terms of their search keywords. The values of these items are displayed starting on the line after the journal reference.

Each item is separated from the next by // .

Ex.3

PRIN  10  SPAC  ZVAL  ZPRI  NRES
T1  *BCLA  .EQ.  11
QUES  T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
orthorhombic form, insecticidal activity
C7 H14 N2 O2 S1
F.Takusagawa,R.A.Jacobson
J.Agric.Food Chem., 25, 333,1977
*BCLA=11 // *SPAC=Pcab // *ZVAL=8.00 // *ZPRI=1.00 // *NRES=1 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

In this display the standard reference items are followed by the search test item (BCLA) and then by the specified items.

Ex.4

PRIN  10  -REFC  SPAC  ZVAL  ZPRI  NRES  -SPAC
T1  *BCLA  .EQ.  11
QUES  T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
orthorhombic form, insecticidal activity
C7 H14 N2 O2 S1
F.Takusagawa,R.A.Jacobson
J.Agric.Food Chem., 25, 333,1977
*BCLA=11 // *ZVAL=8.00 // *ZPRI=1.00 // *NRES=1 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example illustrates that the display of a particular item can be suppressed by prefacing the search keyword with a minus sign. Thus -REFC suppresses the display of the reference code.

Also, SPAC was specified in the PRINT instruction and then later cancelled with -SPAC so that the space group symbol is not displayed.

Ex.5

PRIN  10  EVER
T1 *SURN JACOBSON
QUES T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
orthorhombic form, insecticidal activity
C7 H14 N2 O2 S1
F.Takusagawa,R.A.Jacobson
J.Agric.Food Chem., 25, 333,1977
*FSKY=C 7H 14N 2O 2S 1 .. // *PROP="Mp. 98-100deg.C // *PREF=ALDCAR // *ADAT=771
118 // *MDAT=910926 // *MSDB=911014 // *CASN=0 // *NBSI=501145 // *CDRE=5 // *BA
TC=8 // *BCLA=11 // *TOLE=.40 // *COOR=12 // *SPGN=61 // *SPAC=Pcab // *RFAC=.09
30 // *TEMP=295 // *MAXA=16 // *ZVAL=8.00 // *DENM=0 // *DENX=1.170 // *DENC=1.1
70 // *RCP1=10.00299 // *RCP2=10.20399 // *RCP3=21.15498 // *RCP4=90.0000 // *RC
P5=90.0000 // *RCP6=90.0000 // *SIGF=3 // *MATF=3 // *INTF=3 // *CATF=3 // *METR
=32 // *BRV2=10 // *BRV1=10 // *RCVO=2159 // *SCOR=0 // *ZPRI=1.00 // *NRES=1 //
 *NW01=248 // *NW02=48 // *NW03=140 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

In this example the PRINT instruction contains the keyword EVER (everything).

This indicates to QUEST that all items of information should be displayed. Thus the standard reference items (one per line) are then followed by all other items in compact form.

Ex.6

PRIN  10  -EVER  REFC  COMP
T1  *COMP  OXIME
QUES T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

In this example -EVER in the PRINT instruction suppresses all items . Then REFC and COMP are specified with the net result that only the reference code and compound name are displayed.

Ex.7

PRIN  10  -EVER  REFC  COMP
T1  *NAME  OXIME
QUES T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example differs from Ex.6 only in that the search test is based on *NAME rather than *COMP. Since *NAME involves a search of both COMP and SYNO both these records are displayed in the hit output even though only COMP was specified in the PRINT instruction.

Ex.8

PRIN  10
T1  *SURN  PERO
QUES T1

A hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALTENU
(+-)-Altenuene
C15 H16 O6
A.T.McPhail,R.W.Miller,D.Harvan,R.W.Pero
J.Chem.Soc.,Chem.Comm., , 682,1973
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example simply illustrates the hit information for an entry in which the following standard reference items are missing - SYNO, QUAL and VOLU.

Ex.9

PRIN  8
T1  *SURN  PERO
QUES T1

A hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
*REFC=ALTENU // *COMP=(+-)-Altenuene // *FORM=C15 H16 O6 // *AUTH=A.T.McPhail,R.
W.Miller,D.Harvan,R.W.Pero // *CODE=182(J.Chem.Soc.,Chem.Comm.) // *VOLU= // *PA
GE= 682 // *YEAR=1973 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)
 

This example illustrates the use of print option 8.

Comparison with Ex.8 shows that the only difference between option 10 and option 8 is that the latter display is in compact format for all items (including standard reference items).

Ex.10

PRIN  9  SPAC  ZVAL  ZPRI  NRES
T1  *BCLA  .EQ.  11
QUES T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
ALDCAR
2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime
Aldicarb
orthorhombic form, insecticidal activity
C7 H14 N2 O2 S1
F.Takusagawa,R.A.Jacobson
J.Agric.Food Chem., 25, 333,1977
*SPAC=Pcab // *ZVAL=8.00 // *ZPRI=1.00 // *NRES=1 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example illustrates the use of print option 9.

This option results in the display of the standard reference items and specified items but not search test items. Thus *BCLA is not shown in the display. By contrast option 10 would display *BCLA - see Ex.3.

Ex.11

PRIN  7  SPAC  ZVAL  ZPRI  NRES
T1  *BCLA  .EQ.  11
QUES T1

The hit display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
*REFC=ALDCAR // *COMP=2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl)
oxime // *SYNO=Aldicarb // *QUAL=orthorhombic form, insecticidal activity // *FO
RM=C7 H14 N2 O2 S1 // *AUTH=F.Takusagawa,R.A.Jacobson // *CODE=96(J.Agric.Food C
hem.) // *VOLU= 25 // *PAGE= 333 // *YEAR=1977 // *SPAC=Pcab // *ZVAL=8.00 // *Z
PRI=1.00 // *NRES=1 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example illustrates the use of print option 7.

Comparison with Ex.10 shows that the only difference between option 9 and option 7 is that the latter display is in compact format for all items (including standard reference items).

Ex.12

PRIN  1
T1  *SURN  JACOBSON
QUES T1

The display is as follows:

3 hits after  1000 entries,  97% screenout at ADIPAM10
9 hits after  2000 entries,  97% screenout at AMTHZL
9 hits after  3000 entries,  97% screenout at AZFAPD10
......................................
......................................
This example illustrates the use of print option 1.

Print option 1 corresponds to a fast continue search mode with display only of the number of hits after every 1000 entries and an indication of the percentage screenout at every 1000th entry.

If print option 1 is used then no information is output to the journal file.

Note also that this option results in the default STOP-LIMIT of 1000 hits being ignored and the search continues to the end of the database.

Ex.13

PRIN  2
T1  *SURN  JACOBSON
QUES T1

The display is as follows:

>Hit = ACXBCD
>Hit = ADCDNO
>Hit = ADCDNO10
3 hits after  1000 entries,  97% screenout at ADIPAM10
>Hit = AGCNIA
>Hit = AGCNIB
>Hit = AHMPCU
>Hit = ALDCAR
>Hit = ALTOCO
>Hit = AMIDTH
9 hits after  2000 entries,  97% screenout at AMTHZL
9 hits after  3000 entries,  97% screenout at AZFAPD10
>Hit = AZINPM
......................
......................
This example illustrates the use of print option 2. For hits only the reference codes are displayed.

As for print option 1 (see Ex.12) hit statistics are displayed after every 1000 entries.

Ex.14

PRIN  3
T1  *SURN  AYERST
QUES T1

The display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
&&SCREEN:
    711231    711231    101025         0    520667         0         0         1
      1954         1        40         6         2      1800       295         8
       100      1667      1667      1667     36253     51883     56583      8371
     11411     11511   3003003   1001001    362499    490922    532950    899800
    757189    731349         2         3         1         3        31         1
         1        88 189214666         0         0         0  62714860  56513232
        50         1        57       112        27        48        15         1
1610661888  33554443   4264008    1316252124470311  69281792      10241192235600
  51155139 541065216  15607821  20971728 5369036801358954514 6712279121879048195
1812070712         3 134217728         0         0         0     12461         0
 
         0         4        33         9         4       516        72         0
         0         0      4096        20       256         0       148         0
         0         0         0         0     17425         0        17         0
         0         0         0         0
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example illustrates the use of print option 3.

This is a debug option which displays the contents of the SCREEN record for each hit.

Ex.15

PRIN  4
T1  *SURN  AYERST
QUES T1

The display is as follows:

---------+---------+---------+---------+---------+---------+---------+---------+
&&TEXT:                       (   1,       7,     588,1954) Acta Crystallogr.
Directory=   68   80   88   88   88  112  112  112  112  112  112
OXAMID  OXAMID         7     588P-1     C   2H   4N   2O   2     ...C2 H4 N2 O2
Oxamide E.M.Ayerst,J.R.C.Duke
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)
 

This example illustrates the use of print option 4.

This is a debug option which displays the contents of the TEXT record for each hit.

Ex.16

PRIN  5
T1  *SURN  AYERST
QUES T1

The display shows the SCREEN record as in Ex.14, then the TEXT record as in Ex.15, then:

&&CONN:
Directory=    2    6    6   11   17   17   17   17   17   17   23   23   27
>>Field 12
         1         1
>>Field 13
       100         0         1         6
>>Field 15
  51001002  52001003  51001004  52002005  51002006
>>Field 16
    103050    103050   6401050   5601250   6401050   5601250
>>Field 22
                                                              80      90     100
  20000300  30000300  20000200  10000300  30000200  40000300
>>Field 24
   2000001   4000002   2000056   2000064
&&DATA
Directory=   0  12  18  24  33  36  42  48
>>Field  2
         2         1         1         0         1         2         1         0
         1         1         2         0
>>Field  3
        64        68        56        68         1        68
>>Field  4
         3         3         4         5         0         4
>>Field  5
   -610005  27920005  28320005    320005  72300005  23710005   -250005  49400005
  36380005
>>Field  6
   2566003   2566001   2566002
>>Field  7
      3001      4001      1001      2001      5001      6001
>>Field  8
  64 1      56 1       1 1
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

This example illustrates the use of print option 5.

This is a debug option which displays the contents of all records for each hit.

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Volume 2 Chapter 10 Search Menu PRINT EXTRA.