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CHEM DRAW: 

1 CHEM DRAW Department Of Pharmaceutical Sciences Sardar Patel University Vallabh Vidhyanagar Prepared By :- Kamal J Kardani Mehul Patel Manthan Savaliya M.Pharm (QA) Semester-1 Guided By :- Mrs. Reecha A. Patel

CONTENT: 

History Features of ChemDraw 12.0 Different Soft wares with details File Format Practical information References CONTENT 2

HISTORY: 

HISTORY ChemDraw is a molecule editor developed by the cheminformatics company CambridgeSoft . ChemDraw is, along with Chem3D and ChemFinder, part of the ChemOffice suite of programs and is available for Macintosh and Microsoft Windows . CambridgeSoft was a cheminformatics software company based in Cambridge, Massachusetts, USA. The company was founded in 1986 by Stewart Rubenstein , then a graduate student in chemistry at Harvard University , and ended operations as an independent company in 2011. The historical main product is the molecule editor ChemDraw, often sold as part of the ChemOffice suite of programs. In 2011, CambridgeSoft was sold to PerkinElmer , a laboratory instruments company. 3

CHEM DRAW: 

CHEM DRAW 4 ChemDraw is the industry leader of chemical drawing programs. ChemDraw includes stereochemistry recognition and display, multi- page documents, ChemNMR with spectral display, and Structure name for instant structure generation. AutoNom creates IUPAC names from structures. ChemDraw for Excel brings chemistry to Excel. The Online menu links to ChemACX.Com for easy chemical sourcing and ordering. The ChemDraw Plugin adds chemical intelligence to your browser for querying databases and displaying data from web sites.

FEATURES OF CHEM DRAW: 

FEATURES OF CHEM DRAW Chemical structure to name conversion Chemical name to structure conversion NMR spectrum simulation ( 1 H and 13 C) Mass spectrum simulation Structure cleanup An extensive collection of templates, including style templates for most major chemical journals. Export to SVG (Windows Version only) Export to PDF (Mac Version only) 5

OTHER SOFTWARES: 

OTHER SOFTWARES Chem office:- ChemOffice comes with a separate software program for molecular modelling and analysis It consist of following parts: Chem 3D Chem 3D Pro Chem finder Chem info 6

CHEM 3D: 

CHEM 3D Chem 3D:- The Chem3D module is designed to assist scientists in modelling 3D compounds. The software can be used for creating structures and for performing complex analyses of these structures. The user can choose to create a structure or to import structures from a large database of over 200 compounds. Advantages:- Chem3D and ChemDraw structures are interconvertible, allowing one to conveniently sketch complex structures in ChemDraw for subsequent modelling in Chem3D. Using tools similar to those for the ChemDraw application, one can draw three-dimensional chemical structures in minutes. The molecules are automatically adjusted to display the proper number of hydrogen atoms. Users can choose to view the molecules as wire frames, stick models, ball-and-stick models, or space-filling models. 7

CHEM 3D: 

CHEM 3D 8 Proteins may also be drawn as ribbon structures. Chem3D routinely draws all structures in trans conformation. These can, however, be easily converted into cis bonds. For three-dimensional viewing, molecules can be rotated about all three axes with the Trackball tool. This tool can reveal active sites in protein structures, areas of potential steric hindrances between or within molecules, helical portions of proteins, reaction sites, and so forth. The analytical features of Chem3D range from simple computations of bond lengths and angles to analyses of complex properties such as steric energy, heat of formation, dipole moment, charge density, electrostatic potential, electron spin density, and atomic charges

CHEM 3D PRO: 

CHEM 3D PRO allows sophisticated calculations such as energy minimizations, transition state optimizations molecular surfaces can be computed and displayed. Information about molecular surfaces of complex compounds is useful for predicting many chemical and physical properties. Extended Hückel surface calculations can be performed , providing information about solvent accessibility, total charge density, and organization of molecular orbitals. 9

CHEM FINDER: 

CHEM FINDER ChemFinder, the third member of Cambridge Soft's ChemOffice suite, indexes tables for searches and transforms ChemDraw files into tables. With databases such as MDL's Web-based Chemscape (Chemscape is a trademark of MDL Information Systems, Inc., www.mdli.com ) the user can create customized chemical databases, import Structure Data (SD) ChemFinder provides an application for transforming tables into searchable databases on the desktop. With a few mouse clicks, queries can be performed and information is displayed in either their original tables or in new tables, which ChemFinder creates in seconds. ChemFinder is shipped with a manual that is divided in two sections: one for Macintosh users and one for Windows, relieving the user of the need to read versions for both Macintosh and Windows. 10

CHEM INFO: 

CHEM INFO The fourth module of ChemOffice is ChemInfo. ChemInfo is a database in itself, containing chemical information. ChemInfo houses chemical names and structures, physical and safety data, and literature references. This wealth of information is only available, however, with the top-of-the-line Ultra version of ChemOffice. In addition, the database information is available on CD-ROM only for Windows users. In contrast, CambridgeSoft offers Macintosh users a year's worth of free access to their online database, a service which is normally available to anyone willing to pay an annual fee of roughly $50 to use Cambridge Soft's ChemFinder Web site ( www.chemfinder.com ). 11

FILE FORMAT: 

FILE FORMAT The native file formats for ChemDraw are the binary CDX and the preferred XML based CDXML formats 12

COST: 

COST 13 Cost of this software is about $740 nd fpr chem info monthly subscription is about $50.

PowerPoint Presentation: 

Menu Bar Magnification contro l Title Bar Style Toolbar Scroll Bar BioDraw Toolbar Main Toolbar Selection box Resize Handles Rotation Handles 14 MAIN SCREEN

MAIN TOOLBAR: 

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 29 30 31 32 33 34 35 36 19 20 21 22 23 24 25 26 27 1. Lasso 2. Structure Perspective 3. Solid Bond 4. Multiple Bonds 5. Dashed Bond 6. Hashed Bond 7. Hashed Wedged Bond 8. Bold Bond 9. Wedged Bond 10. Hollow Wedged Bond 11. Wavy Bond 12. Sequence Tools 13. Acyclic Chain 14. Cyclopropane Ring 15. Cyclopentane Ring 16. Cycloheptane Ring 17. Chair Cyclohexane 18. Cyclopentadiene Ring 19. Marquee 20. Fragmentation Tool 21. Eraser 22. Text 23. Pen Tools 24. Arrows Tools 25. Orbital Tools 26. Drawing Tools 27. Bracket Text 28. Chemical Symbols 29. Query Tools 30. Advanced Tools 31. Templates 32. Cyclobutane Ring 33. Cyclohexane ring 34. Cyclooctane Ring 35. Chair cyclohexane 36. Benzene ring MAIN TOOLBAR 15

BioDraw tool: 

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1. Enzyme 2. Receptor 3. Immunoglobulin 4. Organelles 5. Helix Protein 6. DNA 7. Microorganisms 8. RNA 9. G-protein 10. Ion Channel 11. Nuclear Pore 12. Membrane 13. Ribosome 14. Cloud / Misc. 15. Polygons 16. Plasmid Map BioDraw tool 16

REFERENCE: 

REFERENCE Science journal :- http://www.sciencemag.org/content/285/5435/1866.full?sid=da239783-653f-40e2-96b8-4055a22ecc81 Wikipedia :- http://en.wikipedia.org/wiki/ChemDraw#File_format Cambridge software :- http://www.cambridgesoft.com/literature/ 17

PowerPoint Presentation: 

? Any Query…..??? 18

PowerPoint Presentation: 

Thanking All Of You…. 19