Volume 1 Chapter 10 Display of Hits in Graphics QUEST 2D and 3D Menus

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10.2 Basic QUEST

10.2.1 Display Information

The information which can be displayed for a hit is of 3 types:
(a) standard reference items
(b) search test items
(c) specified items

10.2.2 Examples

Ex.1 An example of the hit display in compact format is:

---------+---------+---------+---------+---------+---------+---------+---------+
*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)

Ex.2 Another example, in compact format, involving specified items is:

---------+---------+---------+---------+---------+---------+---------+---------+
*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)

Ex.3 The same hit as Ex.2 but in standard format would be:

---------+---------+---------+---------+---------+---------+---------+---------+
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)

When a hit is displayed you are prompted to type

If you type K then the hit information is written to the journal file and the search continues until the next hit is registered or the end of the database is reached.

If you type R then the hit information is not written to the journal file; the search continues until the next hit is registered or the end of the database is reached.

10.2.3 Options

If you type O a list of options is displayed as shown in (a) below.

(a)

 --> Options (complete list)
      "A" = print/draw Again (restores original)
      "B" = list all Bit screens set for this entry
      "C" = fast continue printing Refcodes only (no journalling)
      "D" = fast continue with Diagrams (No action in CSD V3)
      "E" = Exit (logout, i.e. terminate search)
      "F" = Fast continue (statistics only, NOJOURNAL, scans whole D/B)
      "G" = set Green dialogue text (No action in CSD V3)
      "H" = Help
      "I" = print Information (hits so far etc.)
      "J" = type coordinates; add them to Journal (if entry kept)
      "K" = Keep (i.e. copy to save files)
      "M" = print More info for this entry
      "P" = fast continue, standard Print, no diagrams
      "Q" = Quit searching, restart (i.e. re-phrase question)
      "R" = Reject this entry (do not add to save file(s))
      "S" = Stop (exit) after this entry
      "T" = quit and Transfer 'hit' diagram to INPUT menus (V4 and V5 only)
      "W" = Write OR-TEP deck to journal (for more info, type "HELP ORTEP")
      "X" = eXecute alternative diagram (NOT YET AVAILABLE)
      "?" = print all info for this entry, debug format
Type "K"(Keep), "R"(Reject) or "O"(for list of options)             

It will assist the discussion to re-group these by functional type. This re-grouping is shown in (b).

(b)

K keep (accept) the hit
R reject the hit
 
B display all bit screens set for this entry
H access the HELP system
I display information about the search process and program state
J display the reported unit cell dimensions and the atomic coordinates
M display more information about this entry
W write an ORTEP deck to the Journal file
? display all information for this entry, in debug format
 
C continue searching to the end of the database, displaying only reference
  codes for each hit
F continue searching to the end of the database, displaying only hit statistics
 
P continue searching to the end of the database, displaying each hit in the
  format shown in Examples 1 and 2
 
E exit immediately from the search
Q quit the search , eg if you wish to reformulate the search question
S stop the search after the current hit
 
A clear the screen and display the current hit again
 
O display the complete set of options listed in (a)
Options K, R, C, F, P, E, Q, S will be discussed in chapter 11.

Of the second group in (b) probably M and J are most commonly used. The display options of this group will now be illustrated with the hit ALDCAR used earlier.

*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 // *FSKY=C 7H 14N 2O 2S 1 .. // *
PROP="Mp. 98-100deg.C // *PREF=ALDCAR // *ADAT=771118 // *MDAT=910926 // *MSDB=9
11014 // *CASN=0 // *NBSI=501145 // *CDRE=5 // *BATC=8 // *BCLA=11 // *TOLE=.40
// *COOR=12 // *SPGN=61 // *SPAC=Pcab // *RFAC=.0930 // *TEMP=295 // *MAXA=16 //
 *ZVAL=8.00 // *DENM=0 // *DENX=1.170 // *DENC=1.170 // *RCP1=10.00299 // *RCP2=
10.20399 // *RCP3=21.15498 // *RCP4=90.0000 // *RCP5=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 // *NW0
3=140 //
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)        

If you now keep the entry with this display all the above information will be written to the Journal file.

Authors' cell dimensions
    a        b        c    alpha     beta    gamma
10.2040  21.1550  10.0030  90.0     90.0     90.0
 
C1         -.31600          .42320          .00470
S1         -.24050          .35060          .07290
C2         -.38340          .30110          .09510
C3         -.33920          .23770          .13260
C4         -.47020          .29880         -.03300
C5         -.45520          .33270          .21530
N1         -.56460          .36150          .19380
O1         -.61770          .38340          .31980
C6         -.74140          .41280          .30640
O2         -.79400          .42370          .41440
N2         -.78590          .42450          .18510
C7         -.91540          .45330          .16990
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

If you now keep the entry with this display all the above information, together with the standard reference information, will be written to the Journal file.

>Bit screens set, this entry:
   15   16   30   31   32   33   35   51   52   57   62   66   69   76   81   85
   87   88   94   97   99  105  111  125  126  127  128  129  130  135  136  137
  139  140  146  148  150  151  152  153  155  156  161  162  163  164  166  168
  169  172  173  174  177  179  181  183  185  191  192  193  197  198  205  206
  207  209  213  214  219  220  221  223  225  227  229  230  234  235  236  237
  238  240  241  249  250  251  252  255  256  261  264  267  268  269  270  273
  274  275  276  280  296  302  303  309  311  313  314  322  324  328  329  330
  332  333  334  343  344  346  348  349  351  354  358  359  364  365  366  370
  372  381  382  386  387  388  399  401  402  406  409  411  412  416  425  429
  431  432  433  437  438  439  440  443  445  446  447  449  452  453  454  455
  456  459  460  461  462  464  466  467  485  491  493  501  505  514  515  523
  524  586  683  684  685  686  687  688  689  690  691  693  694  695  697  699
  700  701  703  704  705  706  707  708  709  711  712  713  746  748  749  754
  762  769  770  773  774  777  778  780  781  782  783  784  785  789  794  795
  797  798  800  801  802  803  806  807  809  811  813  815  817  818  821  822
  826  828  829  833  838  839  840  842  847  851  853  854  862  864  865  866
  871  872  874  876  877  887  889  891  893  901  902  909  918  933  936  949
 1059 1066 1079 1086 1088 1095 1096 1110 1118 1132 1143 1148 1149 1151 1165 1180
 1182 1186 1205 1340 1365 1368 1375 1377 1378 1411 1414 1421 1424 1435 1453 1454
 1456 1458 1461 1489 1493 1494 1498 1499 1503 1563 1570 1575 1577 1578
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

  -->  Help syntax: "H <text>"
          e.g. type "H *ADATe"
                 or "H acc da" for info on *ADATe .... etc.
Type "K"(Keep), "R"(Reject) or "O"(for list of options)

==>QUEST91
  ==>Unit L 2   connected, NAME=CSDDBROOT:[RELEASE]MASTER.IDX;1
  ==>Unit L 5   connected, NAME=TT:[]FOR005.DAT;
  ==>Unit L 6   connected, NAME=SYS$OUTPUT:.;
  ==>Unit L11   connected, NAME=CSDROOT:[RELEASE]HELPTEXT.TXT;23
  ==>Unit L14   connected, NAME=DISK$USER:[DGW1]A.JNL;6
  ==>Unit L16   connected, NAME=DISK$USER:[DGW1]A.RCO;1
  ==>Unit L27   connected, NAME=CSDROOT:[RELEASE]REFMASK.IDX;1
  ==>PRINt  8   selected
                FSKY, FORM, COMP, QUAL, SYNO, AUTH, CCOM, REMA, DISO, ERRO,
                PROP, SURN, TEXT, NAME, XNAM, REFC, PREF, VOLU, PAGE, SPAC,
                ADAT, MDAT, MSDB, CASN, NBSI, CDRE, BATC, CODE, YEAR, BCLA,
                TOLE, COOR, SPGN, RFAC, TEMP, MAXA, ZVAL, DENM, DENX, DENC,
                RCP1, RCP2, RCP3, RCP4, RCP5, RCP6, SIGF, MATF, INTF, CATF,
                METR, BRV2, BRV1, RCVO, SCOR, ZPRI, NRES, NW01, NW02, NW03,
                ELEM, CONN, BTES, CLAS, SUMF, RESF, PEPT, PCEL, ACEL, BCEL,
                CCEL, FCEL, ICEL, RCEL, RESI, USER
  ==>SCAN from  ALDCAR
  ==>STOP       =  1000
  ==>Hits kept  =     0
  ==>D/B entries=  1399
Type "K"(Keep), "R"(Reject) or "O"(for list of options)               

Done. (ORTEP deck written to journal)
Type "K"(Keep), "R"(Reject) or "O"(for list of options)               

&&SCREEN:
    771118    910926    911014         0    501145         5         8        96
      1977        11        40        12        61       930       295        16
       800         0      1170      1170    102043    211553    100033       900
       900       900  73093073         0   1000299   1020399   2115498    900000
    900000    900000         3         3         3         3        32        10
        10      2159  17437464         0         0         0  48595150  48653232
       100         1        95       248        48       140       165      1011
16106618881108869131  54796360    1331611587600447 715601377 207359088  14621358
 255627471 549519361  156078211371738838 872473344 975180196 792616252 168296451
 201720080         0 134217728         0         0         02012700159         0
 
 8557696261332487158  73977173 486646295  22282668    262662    262180         0
         0         0  16779280  16778757  67141634    131083  67109002         0
         0         0         0        64     13321 302284800 738197760         9
     17969         0 218632192         0
&&TEXT:                       (  96,      25,     333,1977) J.Agric.Food Chem.
Directory=   72   88  152  192  200  228  228  228  228  228  248
ALDCAR  ALDCAR        25     333Pcab    C   7H  14N   2O   2S   1     ..C7 H14 N
2 O2 S1 2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime orthorho
mbic form, insecticidal activityAldicarbF.Takusagawa,R.A.Jacobson   "Mp. 98-100d
eg.C
&&CONN:
Directory=    4    8    8   19   31   31   31   31   31   31   43   43   48
>>Field 12
         1        11         1        10
>>Field 13
       100         0         1        12
>>Field 15
  51001002  51001003  51001004  51001005  52002006  51003007  51006008  51008009
  51009010  52009011  51010012
>>Field 16
    104050    102150   8102050    101350    101350   5602050    101350   6402050
    103050   5602150   6401050    101350
>>Field 22
  20200365  30400365  20200467  10000365  20200263  35500277  20200569  45700277
  55800277  60900188  59900347  66000100
>>Field 24
   7000001  14000002   2000056   2000064   1000081
&&DATA
Directory=   0  48  56  68 104 104 116 140
>>Field  2
         2         1         1         0         1         2         1         0
         1         1         2         0         0         1         1         6
............
............
>>Field  8
   1 1      81 1       1 2       1 3       1 4       1 5      56 1      64 1
   1 6      64 2      56 2       1 7
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)        

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Volume 1 Chapter 11 Search Continuation or Termination Graphics QUEST.