DERIVING 3-DIMENSIONAL REPRESENTATIONS OF MOLECULAR-STRUCTURE FROM CONNECTION TABLES AUGMENTED WITH CONFIGURATION DESIGNATIONS USING DISTANCE GEOMETRY

被引：21

作者：

WENGER, JC ^{[1
]}

SMITH, DH ^{[1
]}

机构：

[1] STANFORD UNIV,DEPT CHEM,STANFORD,CA 94305

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1982年 / 22卷 / 01期

关键词：

D O I：

10.1021/ci00033a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：29 / 34

页数：6

共 25 条

[11] CRITICAL EVALUATION OF MOLECULAR MECHANICS [J].

ENGLER, EM ;

ANDOSE, JD ;

SCHLEYER, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (24) :8005-8025

[12] FUNCTION MINIMIZATION BY CONJUGATE GRADIENTS [J].

FLETCHER, R ;

REEVES, CM .

COMPUTER JOURNAL, 1964, 7 (02) :149-&

[13]

GORDON MS, 1975, QCPE, V10, P135

[14] EFFECTS OF DISTANCE CONSTRAINTS ON MACROMOLECULAR CONFORMATION .2. SIMULATION OF EXPERIMENTAL RESULTS AND THEORETICAL PREDICTIONS [J].

HAVEL, TF ;

CRIPPEN, GM ;

KUNTZ, ID .

BIOPOLYMERS, 1979, 18 (01) :73-81

[15]

KITAIGORODSKII AI, 1973, MOL CRYSTALS MOL, pCH7

[16]

Murrell J.N., 1972, SEMIEMPIRICAL SELF C

[17] APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .28. CONFIGURATION SYMMETRY GROUP AND ITS APPLICATION TO STEREOISOMER GENERATION, SPECIFICATION, AND ENUMERATION [J].

NOURSE, JG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (05) :1210-1216

[18] APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .29. EXHAUSTIVE GENERATION OF STEREOISOMERS FOR STRUCTURE ELUCIDATION [J].

NOURSE, JG ;

CARHART, RE ;

SMITH, DH ;

DJERASSI, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (05) :1216-1223

[19] APPLICATIONS OF ARTIFICIAL-INTELLIGENCE FOR CHEMICAL INFERENCE .33. COMPUTER-ASSISTED ELUCIDATION OF MOLECULAR-STRUCTURE WITH STEREOCHEMISTRY [J].

NOURSE, JG ;

SMITH, DH ;

CARHART, RE ;

DJERASSI, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (20) :6289-6295

[20]

PULLMAN B, 1976, QUANTUM MECHANICS MO

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