Connection Tables from Wiswesser Chemical Structure Notations--a Partial AlgorithmU.S. Department of Commerce, National Bureau of Standards, 1968 - 25 pages An algorithm has been developed for transforming certain types of Wiswesser organic structure notations into connection tables.Acyclic and benzene structures are treated, and provision was made for all of the types of contractions used by the Wiswesser notation system.A separate algorithm is presented for treating linearly fused ring aggregates. A syntax was developed to describe those portions of Wiswesser notations which refer to non-benzene ring systems.(Author). |
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Results 1-5 of 29
Page 6
... character currently being examined is an " H " ( hydrogen ) or a " / " ( slash mark ) and the atom counter J has value 1 , this indicates that the character ... 2 or 3 when U or UU is encountered ) is checked , and if the indicator is non - ...
... character currently being examined is an " H " ( hydrogen ) or a " / " ( slash mark ) and the atom counter J has value 1 , this indicates that the character ... 2 or 3 when U or UU is encountered ) is checked , and if the indicator is non - ...
Page 9
... character is a Z calls a routine which stores the NH group as follows : 1 2 1 2 N 3 H H ( 0,2 ) ( 0,1 ) ( 0,3 ) ( 0,2 ) 2 where for each ( i , j ) couple i represents the bond type for the connection between the current atom and atom j ...
... character is a Z calls a routine which stores the NH group as follows : 1 2 1 2 N 3 H H ( 0,2 ) ( 0,1 ) ( 0,3 ) ( 0,2 ) 2 where for each ( i , j ) couple i represents the bond type for the connection between the current atom and atom j ...
Page 10
... string , the back ... number is stored in the row of the atom so connected to it . Thus the bond indicator is set before the bond to which it refers has been stored . When atom 9 has been reached , the connection table appears thus : H ( 0,2 ) ...
... string , the back ... number is stored in the row of the atom so connected to it . Thus the bond indicator is set before the bond to which it refers has been stored . When atom 9 has been reached , the connection table appears thus : H ( 0,2 ) ...
Page 11
... character examined is " M " , and the connection table looks as follows after it has been processed : 9 C ( 2,8 ) ( 0,10 ) 1Ø N ( 8,9 ) ( 8,11 ) 11 H ( 0,10 ) Now we have reached the end of the cipher . At this point a check of the ...
... character examined is " M " , and the connection table looks as follows after it has been processed : 9 C ( 2,8 ) ( 0,10 ) 1Ø N ( 8,9 ) ( 8,11 ) 11 H ( 0,10 ) Now we have reached the end of the cipher . At this point a check of the ...
Page 14
... symbols which may or may not be branching symbols depending on valence . We have adopted the asterisk as a flag to follow such a symbol when it is a branching symbol ( Cf. notation XXIII ) , except when the only ... ( 2,2 ) N ( 2,1 ) ( 14.
... symbols which may or may not be branching symbols depending on valence . We have adopted the asterisk as a flag to follow such a symbol when it is a branching symbol ( Cf. notation XXIII ) , except when the only ... ( 2,2 ) N ( 2,1 ) ( 14.
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Common terms and phrases
acyclic ADDRESS algorithm ANTSAT ATØM atom number atom symbol back connection benzene rings BLNK block BØND bond indicator branch symbol branched atom stack branched locant CHAR CHAR(I CHAR(I+2 Chemical Structure Notations cipher cited CONN connection table copying CPYSW cyclic notations cyclic portions DECML F DIGIT ERRØR EXAMINE STORAGE FIGURE FLAG FLOW-CHART FOR TRANSFORMING followed GIMME HALOGEN HOLDR hyphen ILLEGAL indicated initial character INPUT INUSE TABLE INUSE(I JKEEP JLIM JUNK JUNK(K last atom last locant linearly fused ring LOCMAG METALLOCENE METHYL CONTRACTION multicyclic points NAME NBRCH NULL Partial Algorithm port 18 processing recursion ring atoms ring declaration ring segment symbol Ring Size ring system routine RSIZE Rule SCONN SPACE SR2 TATNO stored string subroutine substituent syntax table limits TATNØ terminal TRANSFORMING WISWESSER NOTATIONS TRANSFORMING WISWESSER NOTATIONS-Port VJUNK WISCO Wiswes WISWESSER LINE NOTATIONS WRING