COMPUTER-ASSISTED STRUCTURE GENERATION FROM A GROSS FORMULA: II. MULTIPLE BOND UNSATURATED AND CYCLIC COMPOUNDS. EMPLOYMENT OF FRAGMENTS

被引:12
作者
Bangov, I. P. [1 ]
Kanev, K. D. [2 ]
机构
[1] Bulgarian Acad Seiences, Inst Organ Chem, Sofia 1040, Bulgaria
[2] Bulgarian Acad Sci, Inst Math, Ctr Comp, Sofia 1040, Bulgaria
关键词
D O I
10.1007/BF01166467
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A general method for the generation of molecular structures from a gross formula is described. This method allows the construction of different classes of structures: saturated, multiple bond, conjugated, as weil as cyclic and acyclic, in a uniform way. The employment of fragments within this approach is provided.
引用
收藏
页码:31 / 48
页数:18
相关论文
共 38 条
[1]  
Abe H., J CHEM INF IN PRESS
[2]  
BALABAN AT, 1972, REV ROUM CHIM, V17, P865
[3]   UNIQUE DESCRIPTION OF CHEMICAL STRUCTURES BASED ON HIERARCHICALLY ORDERED EXTENDED CONNECTIVITIES (HOC PROCEDURES) .1. ALGORITHMS FOR FINDING GRAPH ORBITS AND CANONICAL NUMBERING OF ATOMS [J].
BALABAN, AT ;
MEKENYAN, O ;
BONCHEV, D .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (06) :538-551
[4]  
BALABAN AT, 1970, REV ROUM CHIM, V15, P463
[5]  
BALABAN AT, 1966, REV ROUM CHIM, V11, P1097
[6]  
BALABAN AT, 1973, REV ROUM CHIM, V18, P635
[7]  
Bangov I. P., 1983, MATCH-COMMUN MATH CO, V14, P235
[8]  
Bangov I.P., 1984, COMMUN DEP CHEM BULG, V17, P459
[9]  
Bangov I.P., 1986, MIKROCHIM ACTA, P281
[10]  
BONCHEV D, 1985, MATCH-COMMUN MATH CO, V18, P83