Drawing chemical structures

Tools Chemical Structure Drawing Software - Molecule Editors and Viewers... 

JChemPaint is a chemical structure drawing applet. The noteworthy characteristic of this 2D molecule editor is that it is an open source program [208]. This means that the software and the source code of the program are freely available. Every programmer or interested person can participate and enter individual special requests for further development of the application. 

Chemists use computers for many purposes. As the previous sections on instrumental methods have illustrated, every modem analytical instrument must include a computer interface. Chemical structure drawing, visualization, and modeling programs are important computer-supported applications required in academic, industrial, and governmental educational and research enterprises. Computational chemistry has allowed practicing chemists to predict molecular structures of known and theoretical compounds and to design and test new compounds on computers rather than at the laboratory bench. 

Acknowledgements Due to space constrains, the authors regret that all appropriate topics and references could not be covered. Work in the authors laboratory on this research was supported by The National Institutes of Health Grant AI043521. All chemical structure drawings were created using ACD/ChemSketch 12.0 Freeware. 

For most chemical structure drawing programs, it works best to use the copy-and-paste feature to insert the structure drawing into a Microsoft Word document. However, you should take care that the structure graphic inserted into your text file is of sufficient resolution, that is, 300 ppi minimum, with 600 or 1200 ppi even better. The author bears the responsibility to ensure the appropriate insertion. 

Tel. 800-323-2960, 314-647-1099, fax 314-647-9241 (U.S.A.), tel. 44-344-300-144, fax 44-344-360-638 (U.K.), tel. 81-3-3711-1511, fax 81-3-3711-1704 (Japan), e-mail kathy tripos.com Structure building, manipulation. SYBYL energy minimization. Stick, spacefilling, or cylinder (thick bonds) display. Interface to Chemical Abstracts Service registry files. Molfile transfer to SYBYL and Lab Vision. ChemPrint for chemical structure drawing. MM2(87) for PC. Macintosh, PC DOS, and Windows versions. 

Tel. 617-491-6862, e-mail sdr mercury.camsci.com Structure building, manipulation. Simple force field and MM2 energy minimization and molecular dynamics. Ball-and-stick and space-filling display. 2D to 3D conversion. ChemDraw for chemical structure drawing. Macintosh II and UNIX workstations. 

Converts a computer-scanned chemical structure drawing into molfiles and SMILES. IBM 386 and 486 PCs. 

Management of databases of 2D chemical structures. PsiGen for 2D chemical structure drawing. PCs under Windows. 

Makes chemical structure drawings from ChemDraw and ISIS/Draw understandable to Microsoft Excel spreadsheets. Library of QSAR parameters for 250 substituents. Protecting Groups and Methods in Organic Synthesis (MOS) reaction databases. PCs. 

Chemical structure drawing. NameXpert converts lUPAC names to 2D structure drawings. PCs under Windows. 

Tel. 415-884-3000, fax 415-884-2279, e-mail info megalon.com 2D chemical structure drawing. Compounds database with 27,000 organics. Unistat for statistical analysis. PCs under Windows. 

D chemical structure drawing for PCs (DOS and Windows). Chemintosh for 2D chemical structure drawing on Macintosh. C-13 NMR program for predicting chemical shifts. 

Converts computer-scanned chemical structure drawings into molfiles and SMILES. CIS with chemical, environmental, and drug databases. PCs under Windows. 

Structure building, manipulation. Van der Waals and elearostatic energy minimization by MM2 and MNDO. Stick and ball-and-stick display. Report generation, interface to ChemDraft for 2D chemical structure drawing. Database of optimized structures of 2000 compounds used in the development of the semi-empirical methods in MOPAC and AMPAC. PC. 

Stick, ball-and-stick, and space-filling displays. chemDIAGRAM for 2D chemical structure drawing. chemEXHIBIT for presentation graphics. chemSAVER is screen saver. PC under Windows. 

VIII CHEMICAL STRUCTURE DRAWING AND VIEWING PROGRAMS... 

Table 11.2 Chemical structure drawing and viewing programs... 

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