2D structure depiction

被引：48

作者：

Clark, AM ^{[1
]}

Labute, P ^{[1
]}

Santavy, M ^{[1
]}

机构：

[1] Chem Comp Grp Inc, Montreal, PQ H3A 2R7, Canada

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2006年 / 46卷 / 03期

关键词：

D O I：

10.1021/ci050550m

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A comprehensive algorithm for the depiction of 2D coordinates of chemical structures is described. The methods used represent a significant improvement to the state of the art with regard to molecular connection graphs which pose particular difficulty to most layout efforts. Resulting coordinates are consistently of publication quality for a large subset of chemistry. The algorithm is discussed in detail, and measurements of its overall success are presented.

引用

页码：1107 / 1123

页数：17

共 14 条

[1] Counterexamples in chemical ring perception [J].

Berger, F ;

Flamm, C ;

Gleiss, PM ;

Leydold, J ;

Stadler, PF .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (02) :323-331

[2]

*CAMBRIDGESOFT COR, CHEMDRAW PRO VERS 10

[3]

CORMEN T, 1990, INTRO ALGORITHMS, P463

[4]

Crippen G. M., 1988, DISTANCE GEOMETRY MO

[5]

*DAYL CHEM INF SYS, DEPICT

[6] Isomorphism, automorphism partitioning, and canonical labeling can be solved in polynomial-time for molecular graphs [J].

Faulon, JL .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (03) :432-444

[7] Automated drawing of structural molecular formulas under constraints [J].

Fricker, PC ;

Gastreich, M ;

Rarey, M .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (03) :1065-1078

[8]

Gill P. E., 1981, PRACTICAL OPTIMIZATI

[9]

Helson HE, 1999, REV COMP CH, V13, P313, DOI 10.1002/9780470125908.ch6

[10]

*OPENEYE SCI SOFTW, OGH

← 1 2 →