Comparative Evaluation of Freely Available Chemical Structure Drawing Softwares
By - 04/17/2008
- 3679 reads
(1 vote)
Vikas Anand
Various Chemical Structure Drawing Softwares are available on the internet for free download and use for academic and research purposes.
Some of these softwares namely ACD/ChemSketch 10.0, Draw It, BKchem 0.12.0, MolWorks 2.0 were downloaded with their supplement literature and evaluated on the basis of salient features with an aim to assess their features comparatively for their uses in academics and research in chemistry. The features included in the studies are drawing of chemical structures, Main menu and menu tiles, drawing of bonds and numbering, drawing operations, drawing of glassware and assemblies, name to drawn structure, determination of physicochemical properties, 2D to 3D conversion of structures, pasting of structures, cleaning the structure and special features. Teachers in academic institutions may adopt these softwares for academic and research purposes. A thorough knowledge of these softwares may be provided to students either in chemistry practical or in some workshop or computer application practicals.
Introduction
In the field of science the chemistry has a wide application as the other streams. The graphical representation of molecular structure is a fundamental language for describing reality on the atomic level and to accurately represent these images with high precision on 2D & 3D interface it is always desirable to have optimum software solutions. This requirement leads to the development of various “chemical drawing softwares” integrated with partner or bundled program, module with extra features like joining of rings, general formatting of text, import of spectra & chromatography, determining feasibility of any reaction. In this article some of the most popular freeware chemical structures drawing softwares are compared. These freeware chemical structure drawing softwares are very useful for study purpose of undergraduate / postgraduate students to draw chemical structures in their library assignment, preparing technical reports, projects etc.
Every software has its unique features, advantages/disadvantages, but all have the a common thing that they will generate chemical structure in as less time as possible, which is not possible with the ordinary softwares and are freely accessible.
ACD/ChemSketch 10.0
ACD/ChemSketch is an advanced chemical structure drawing tool developed by Advanced Chemistry Development Inc. Toronto, Canada. This software is available as freeware and commercial version. The freeware version is devoid of features like ACD/dictionary, search for structure in different computer files, ACD/name to structure, ACD/labs extension for chemdraw, ACD/chemcoder 2D barcode capability, ACD/chembasic and the goodies package, reaction calculator. Apart from structure drawing freeware version also includes tools for tautomer prediction, 2D structure cleaning, 3D optimization and viewing, generate name for structure, drawing graphical tools etc. It has several modules, add-ins for determination of physicochemical properties, import of spectra and chromatograms, CHNMR Viewer, CNMR Viewer etc. This software works in two modes-Structure and Draw. In Structure mode we can make structures and in Draw mode we can draw many graphics and laboratory glasswares.
DrawIt (KnowItAll-Academic Edition)
It is 2-D chemical structure drawing tool developed using Bio-Rad’s well known Chem Window Software. The Academic Edition offers a complete range of chemistry presentation tools. KnowItAll-Academic Edition includes DrawIt™ for chemical structure drawing, ReportIt™ to generate high-quality lab reports and many other applications. By DrawIt we can draw any chemical structure with just a few clicks and drags. It has all the tools need to draw rings, bonds, atoms, chains, arrows, and chemical symbols. With programmable hot keys, we can quickly label common groups by typing a single key. Created and edited structure in DrawIt can be transferred to other KnowItAll applications for creating reports and other purposes. Similarly transfer of structures from ReportIt to DrawIt is possible for editing.
BKChem 0.12.0
BKchem is a free chemical drawing program which is written in Python, an interpreted and very nice programming language. BKchem is developed for fun as a free-time activity. It is as easy to operate as playing any game on the computer. So it is very useful for students to learn Chemical structure drawing easily and efficiently with fewer efforts. However it is not as advance and capable as other softwares like ACD/ChemSketch, DrawIt but it is very useful if only drawing of structures is required without any additional tool and modules.
Mol Works 2.0
MolWorks is a software tool for computer aided molecular design. MolWorks can be run on any platform running a JavaTM VM (Virtual machine), such as Windows and Linux (Redhat). Its major feature includes Drawing of molecular structure within “Molecular Window”, Determination of physiochemical and molecular properties, Drawing PVT and other curves.
Softwares And Methodology
ACD/ChemSketch 10.0, Draw It, BKchem 0.12.0, MolWorks 2.0 (Table 1) were installed on Window XP Professional, Pentium IV Processor having 256MB RAM and 80GB hard disk space and compared for drawing structures, drawing of different type of special bonds, drawing graphics and glasswares, naming, determination of physicochemical properties, conversion of 2D to 3D structures, pasting of structures to MS Office, cleaning of structure, drawing and labeling reactions and for some special features.
Results And Discussions
Drawing of chemical structures
For chemical structure drawing various different types of tools are required like periodic table for choosing different atoms, ready to use templates of rings, various types of bonds, charges etc. DrawIt (KnowItAll-Academic Edition) was found more users interactive for drawing of structures followed by ACD/ChemSketch and BK Chem respectively. Drawing of structures is difficult in Mol Works due to lack of ready to use templates of rings. The screenshots of four compared softwares along with a drawn structure are shown in (Figure 1).
Figure 1a: Screenshot of ACD/ChemSketch
Figure 1b: Screenshot of DrawIt (KnowltAll-Academic Version)
Figure 1c: Screenshot of Bkchem
Figure 1d: Screenshot of MolWorks
Main Menu and Menu Items
All the four compared softwares have many menu items for drawing structures and determination of other properties (Figure 2).
Figure 2a: Menu items present on Main Menu of DrawIt
Figure 2b: Menu items present on Main Menu of ACD/ChemSketch
Figure 2c: Menu items present on Main Menu of BKchem
Figure 2d: Menu items present on Main Menu of MolWorks
Drawing of Bonds and Numbering
Apart from drawing of single, double and triple bonds these softwares (Except Mol Works which does not support special bonds) supports many special type of bonds like coordinate bonds, dash bonds etc (Figure 3a). ACD/Chem Sketch also supports for drawing of solid/dotted delocalization curve for complete structure or selected atoms (Figure 3b) and Markush bonds (used to show structures with an undefined attachment point) for complete structure or selected atoms (Figure 3c).
Figure 3a: Type of bonds drawn by various softwares along with numbering
Figure 3b: Drawing of Delocalization curves by ACD/ChemSketch
Figure 3c: Drawing of Markush bonds by ACD/ChemSketch
In ACD/ChemSketch and DrawIt Auto numbering (1,2,3,……) and Semi-automatic relative numbering of side chains (1,2,3,…..I,II,III,….i,ii,iii,…..a,b,c,…..A,B,C,…. α,β,Ỵ…..etc) is supported. In BKChem Manual atom by atom manual numbering (1, 2, 3…) and semiautomatic relative numbering is supported while in Mol Works only auto numbering function is available.
Drawing Operations
In ACD/ChemSketch, ReportIt (Bundled module with DrawIt) and BKChem many graphics are present (Figure 4a, b, c) which can be used to draw flowcharts, (Figure 4 d, e) life cycle of parasites, biochemical sketches, DNA/RNA helix, lipids, micelles, curves, other general graph and drawings. This feature is most advanced in ACD/ChemSketch. Unfortunately there is not such support in Mol Works.
Figure 4a: Type of graphics drawn by BKchem
Figure 4b: Type of graphics drawn by DrawIt
Figure 4c: Type of graphics drawn by ACD/ChemSketch
Figure 4d: Drawing flowchart by ACD/Chemsketch
Figure 4e: Drawing flowchart by BkChem
Drawing of Glassware and Assemblies
In ACD/ChemSketch and ReportIt (Bundled module with DrawIt) many templates for glasswares are present which can be used to draw reaction assemblies (Figure 5) and apparatus. The templates are more versatile (Number=432) in ReportIt as compared to ACD/ChemSketch (Number=31) and quality of drawing is also good as compared to ACD/Chem Sketch. There is not such support in Mol Works and BK Chem.
Figure 5a: Drawing of apparatus by ACD/ChemSketch
Figure 5b: Drawing of apparatus by DrawIt
Name to Drawn Structure
By the command Generate Name for Structure present on interface we can get name for any drawn structure in ACD/ChemSketch. (Figure 6b) but this tool has limitations in freeware version and includes
1. Structure to be named can contain not more than 50 atoms, including hydrogen.
2. Structure can contain only the elements H, C, N, P, O, S, F, Cl, Br, I, Li, Na and K in their common valences.
3. Structures can contain no more than 3 cycles.
Similarly in IUPAC NameIt (Bundled module with DrawIt) we can get name of any drawn structure automatically (Figure 6a).
In BKChem and Mol Works one has to write name of drawn molecule manually.
Figure 6a: IUPAC NameIt tool by DrawIt
Figure 6b: Name for Structure tool by ACD/ChemSketch
Determination of Physicochemical Properties
Using ACD/ChemSketch Molecular formula, formula weight, composition, molar refractivity, molar volume, parachor, index of refraction, surface tension, density, dielectric constant, polarizability, monoisotopic mass, nominal mass, average mass may be detected (Figure 7a) while Mol Works Provide Joback Properties which includes boiling point, freezing point, critical temperature, critical pressure, critical volume, Edmister method omega, Lee-Kesier method omega, critical compressibility factor, Yen-Woods method density, Reidel method vapor pressure, Vetre method heat of vaporization, L-J collision diameter for chemkin program, L-J Well depth for Chemkin program (Figure 7b). It also provides Modified Joback Properties which includes boiling point, freezing point, critical temperature, critical pressure, critical volume, Edmister method omega, Lee-Kesier method omega, critical compressibility factor, density estimation, Yen-Woods density estimation, Riedel vapor pressure, Vetre method heat of vaporization, heat capacity estimation, Gibbs energy, heat of formation, thermal conductivity, thermal conductivity of liquid, molecular surface estimation, molecular volume estimation, surface tension estimation (Figure 7c). DrawIt is capable to provide formula, molecular mass, exact mass, composition, moles (Figure 7d) while BKChem gives formula, weight, composition (Figure 7e).
Figure 7a: Determination of Molecular properties by ACD/ChemSketch
Figure 7b: Joback properties by MolWorks
Figure 7c: Modified Joback properties by MolWorks
Figure 7d: Calculation of Mass & Composition from structure and Formula Calculator tool by DrawIt-Academic Edition
Figure 7e: Determination of Molecular properties by BKchem
In all these softwares Mol Works is best in determining physicochemical properties and this uses method given by Joback in his thesis “S. M. Thesis in Chemical Engineering” and also by modified joback properties using Joback parameters with some modification.
2D to 3D Conversion of Structures
2D to 3D Conversion of Structures is possible in ACD/ChemSketch, DrawIt and MolWorks (Figure 8). In ACD/ChemSketch by 3D Viewer apart from getting 3D structure we can Auto rotate the 3D structure with changing different styles like wireframe, sticks, ball and sticks, spacefill, dots only, disks, with dots etc. This feature is least advanced in MolWorks.
Figure 8 a: 3D Structure of 3-Aminophenol by ACD/3D Viewer
Figure 8 b: 3D Structure of 3-Aminophenol by 3DView It tool of KnowItAll-Academic Edition
Figure 8 c: 3D Structure of 3-Aminophenol by Mol Works
Pasting of Structures
During pasting of structure from ACD/ChemSketch to MS Office, sometimes undesired numbers and text appears. Therefore it is advisable to select Paste Special from Edit menu of MS Office instead of Paste. A dialog box will appear (Figure 9) from which either "ACD ChemSketch Object" or "Picture" option can be selected. Copy-paste option is present in BKChem but pasting of structure to MS Office is not possible. Structure can be selected to office clipboard as SVG but the pasted structure is appeared as numbers and letters. Copy-paste option is not present in MolWorks. No problem in pasting of structure from DrawIt to MS Office 2007 was observed.
Figure 9: Appearance of Dialog Box after selecting Paste Special option of MS Office
Cleaning the Structure
Cleaning of structure refers to adjust bond lengths and structures to improve the drawn structures appearance. In ACD/ChemSketch the Clean command not only standardizes all bond lengths and angles but it also makes the drawn structures closer to being chemically correct (Figure 10a). In Mol Works Clean option execute a simple geometry optimization. If the energy is under 0.5 a.u. or the number of calculation cycles achieves 300, calculation is finished (Figure 10b). Similarly cleaning of structure is also possible in DrawIt (Figure10c). This option is not available in BKChem.
Figure 10a: Cleaning of Structure by ACD/ChemSketch
Figure 10b: Cleaning of Structure by MolWorks
Figure 10c: Cleaning of Structure by DrawIt
Drawing and Labeling Reactions
Drawing and Labeling Reactions is feasible by ACD/Chemsketch, BKChem and DrawIt (Figure 11a, b, c) In DrawIt structures are drawn and then converted in the form of reaction with the help of bundled module ReportIt. This tool is most convenient and advanced in ACD/Chemsketch which also allows mapping of reactions. Labeling of reaction can be done to specify reaction conditions by typing reaction conditions at upper and lower pane in the dialog box Edit Reaction Conditions (Figure 11d).
Figure 11a: Writing and Labeling Reactions by ACD/Chemsketch
Figure 11b: Writing and Labeling Reactions by BkChem
Figure 11c: Writing and Labeling Reactions by Drawit
Figure 11d: Editing Reaction Conditions in ACD/Chemsketch
Special Features
By ACD/ChemSketch we can check possible number and structures of tautomeric forms of any drawn structure (Figure 12a) with some limitations. This function does not work with structures containing metal ions, structures with coordinating bonds, Structures containing elements in their non-typical valence, Structures containing charged atoms, other than the non-ionic derivatives of IV-valent nitrogen (+) bonded to oxygen (–); structures containing more than 255 atoms.
With MolWorks we can draw PVT (Pressure – Volume – Temperature) diagram of not only a pure component but also mixtures (Figure 12b).
Figure 12a Determination of tautomeric forms by ACD/ChemSketch
Figure 12b: PVT (pressure-volume-temperature) graph by MolWorks
Conclusions
In this article few of the most popular freely available chemical drawing softwares are compared and the features of these softwares are presented along with experimental work for few major features. Some softwares have free and commercial versions like ACD/ChemSketch, DrawIt etc. The free versions have restriction to some of the features available in commercial version or other commercial softwares, but the features available in free versions are sufficient for general purpose as structure drawing does not involve molecular modeling. Regarding simple chemical structure drawing DrawIt, ACD/ChemSketch, BKChem are effective but drawing of structures is comparatively difficult in MolWorks because it has no ready to use tool of rings for drawing. For drawing of more complicated structures, graphics and glasswares. DrawIt, ACD/ChemSketch are more effective due to availability of many special bonds and tools for drawing and templates for glasswares. To determine molecular and other physicochemical properties of the drawn structures MolWorks was found more useful than other softwares.
References:
1 ACD/Chemsketch 10.0 freeware, Advanced Chemistry Development Inc. (ACD/Labs): Toronto>, ON, Canada, Internet Address: www.acdlabs.com
2 BKChem 0.12.0, Free Software Foundation, Inc.: Boston>, MA, USA, Internet Address: www.bkchem.zirael.org
3 Draw It (KnowItAll-Academic Edition), Bio-Rad’s Laboratories: Philadelphia>, PA, Internet Address: www.knowitall.com/academic
4 Gunda T E, Chemical Structure Drawing Softwares. Comparison of ISIS/Draw, DrawIt(chem. Window), ACD/Chem Sketch & Chemistry 4-D Draw; 2006, Internet access:http://dragon.klte.hu/~gundat/rajzprogramok/dprog.html
5 Joback K G, S. M. Thesis in Chemical Engineering; Massachusetts Institute of Technology: Cambridge>, Massachusetts, 1984.
6 MolWorks 2.0, Best Systems Inc.: Tokyo>, Japan, Internet Address: www.molworks.com
7 Thacker N, Shendurnikar N, Shah A P and Unni J C, Computers for Doctors; Ist Edition, Jaypee Brothers Medical Publishers (p) Ltd.: New Delhi, 2003.
Table1: Softwares used for study.
|
S. No |
Name of Software |
Dated |
Vendor |
Website URL |
|
1. |
ACD/Chem Sketch 10.0 |
(updated April 2007) |
Advanced Chemistry Development Inc. (ACD/Labs), Toronto, ON, Canada. |
|
|
2. |
Draw It (KnowItAll-Academic Edition) |
(updated Oct. 2007) |
Bio-Rad’s Laboratories, Philadelphia, PA. |
|
|
3. |
BK Chem 0.12.0 |
(updated Dec. 2007) |
Conceived & written by Beda Kosata |
|
|
4. |
MolWorks 2.0 |
(updated Oct. 2007) |
Best Systems Inc., Tokyo, Japan. |
Table 2: Observations during pasting from ACD/ChemSketch to other documents
|
S.No. |
Document |
Paste |
Paste special |
|
1. |
Microsoft Office Word 2000 |
No text and numbers |
No text and numbers |
|
2. |
Microsoft Office Excel 2000 |
Text and numbers appeared |
No text and numbers |
|
3. |
Microsoft Office Word 2003 |
No text and numbers |
No text and numbers |
|
4. |
Microsoft Office Excel 2003 |
Text and numbers appeared |
No text and numbers |
|
5. |
Microsoft Office Word 2007 |
No text and numbers |
No text and numbers |
|
6. |
Microsoft Office Excel 2007 |
Text and numbers appeared |
No text and numbers |
|
7. |
Microsoft Office XP Word |
No text and numbers |
No text and numbers |
|
8. |
Microsoft Office XP Excel |
No text and numbers |
No text and numbers |
Table 3: Tabular review and comparison of the most important features of the few freeware softwares
|
S. No. |
Property,p; |
ACD/ChemSketch 10.0 |
Draw It (KnowItAll-Academic Edition) |
BKchem 0.12.0 |
MolWorks 2.0 |
|
1. |
System Compatibility |
Windows 98, ME, NT4.0,2000, and XP 32 MB of RAM 55 MB of hard disk space |
Windows 2000, and XP, 128MB of RAM, 100 MB of free hard disk space |
Developed on GNU/Linux. Successfully run under Window XP and MacOS X 22 MB of hard disk space |
Windows 98,2000,NT 4.0, and XP Linux (Redhat) 32MB of RAM 45MB hard disk space (including JavaTM VM) |
|
2. |
Import |
Import into MDL Molfiles(*.mol), ISIS/Sketch(*.skc), MDL RXNfiles(*.rxn), CSChemDraw3.x(*.chm), CS ChemDraw(*.cdx), ChemSketch1.0(*.mst), ChemSketch1.0(*.rpt), Window Metafiles(*.wmf) |
JCAMP files (*.dx,*.jdx), DrawIt Structure files (*.dsf), ChemDraw CDX Files (*.cdx), ChemWindow files (*.cwg), ChemWindow template files (*.cwt), Draw Structure Template & Style files (*.dst), Hampden files (*hsf)MDL Mol Files (*mol), MDL RXN Files (*.rxn), XYZ structure files (*.xyz) |
Import to Molfiles, CML, CML2 |
Import to XYZ Format Files(*.xyz), Protein Data Bank File(*.pdb), Q-Chem Input File(*.in, *.inp), Q-Chem Output File(*.out, *.log, *.ref), Gaussian Input File(*.com, *.inp), Gaussia Output File(*.out,*.log), GAMESS Input File(*.com, *.inp), GAMESS Output File(*.out, *.log), MOPAC Input File(*.dat), MOPAC Output File(*.out) |
|
3. |
Export |
Export into MDL Molfiles(*.mol), ISIS/Sketch(*.skc), MDL RXNfiles(*.rxn), CSChemDraw3.x(*.chm), CS ChemDraw(*.cdx), ChemSketch1.0(*.mst), ChemSketch1.0(*.rpt), Window Metafiles(*.wmf), MDL Extended Molfiles(*.mol), CML files(*.cml), Adobe Acrobat(*.pdf), Window Bitmaps(*.bmp,*.dib), Paintbrush(*.pcx), TIFF Bitmaps(*.tif), GIF Bitmaps(*.gif) |
DrawIt Structure files (*.dsf), DrawIt Structure Template & Style files (*.dst), MDL Mol Files(*.mol) |
Full export to SVG file, OpenOffice Draw format, Encapsulated PostScript, Molfiles PDF, PNG, basic support for both CML1 and CML2, generation of SMILES |
Export to XYZ Format Files (*.xyz) |
|
4. |
Save as
|
ChemSketch 2.0 Document(*.sk2), MDL Molfiles(*.mol), ISIS/Sketch(*.skc), MDL RXNfiles(*.rxn), CSChemDraw3.x(*.chm), CS ChemDraw(*.cdx), MDL Extended Molfiles(*.mol), CML files(*.cml), Adobe Acrobat(*.pdf), Bitmaps(*.bmp,*.dib), Paintbrush(*.pcx), TIFF Bitmaps(*.tif), GIF Bitmaps(*.gif), Window Metafiles(*.wmf) |
DrawIt Structure files (*.dsf), DrawIt Structure Template & Style files (*.dst), MDL Mol Files(*.mol) |
CDML files(*.cdml), CD.SVG file(*.svg), Gzipped CD.SVG file(*.svgz,) Gzipped CDML files(*.cdgz) |
XYZ Format file(*.xyz) |
|
5. |
Editing
|
Undo: last 50 steps Redo: Activate after execution of undo Paste: default, in place, structure, special, table etc. Cut, Copy, , Select All, Delete, Insert object option present Right mouse button is supported Quick access of different editing properties on double click |
Undo: unlimited Redo, Cut, Copy, Paste, Select All, Edit structure style, Edit structure title, Customize chemistry toolbar… Right mouse button is supported Quick access of many properties on right click |
Unlimited Undo and Redo capabilities, Cut, Copy, Paste, Select All option present. Right mouse button is supported |
Undo: Undo the previous editings. Redo: Redo the editings. Cut: Cut the selected atom(s). Copy: Not supported Paste: Not supported Delete: Delete the selected atom(s). Select: All, clicked atom, Element Type, clicked bond(s), Choose the element type for drawing, Clean etc Right mouse button is supported |
|
6. |
Aligning of objects
|
Horizontally and vertically |
Horizontally and vertically |
Horizontally and vertically |
Horizontally and vertically |
|
7. |
Styling of drawing objects
|
The style parameters of every structures, bonds, atoms and objects can be individually set and changed |
The style parameters of every structures, bonds, atoms and objects can be individually set and changed |
The style parameters of every structures, bonds, atoms and objects can be individually set and changed |
The styling of structures and bonds is possible |
|
8. |
Rotation and Flipping
|
Free rotation of structure, 3D rotation, and Flipping of bonds is possible |
Free rotation of structure, 3D rotation, and Flipping of bonds is possible |
Free rotation of structure, 3D rotation, and Flipping of bonds is possible |
Free rotation of structure, 3D rotation, and Flipping of bonds is possible |
|
9. |
Magnifying, Zooming |
In and out zooming of the drawing, magnifying and reducing of the objects are possible |
In and out zooming of the drawing, magnifying and reducing of the objects are possible |
In and out zooming of the drawing, magnifying and reducing of the objects are possible |
In and out zooming of the drawing, magnifying and reducing of the objects are possible |
|
10. |
Bonds |
Many different and special bond types are available |
Many special (stereo) bond types are available |
Many different and special bond types are available |
Only Wire, Ball and Stick form type bonds are available |
|
11. |
Joining of structures
|
Joining of overlapping atoms automatically or manually with valence correction |
Valence checking is faulty when implicit hydrogens are present |
Joining of atoms automatically or manually with valence checking automatically but no automatic correction |
Joining of atoms manually with valence checking automatically |
|
12. |
Atoms
|
Addition of implicit hydrogens (OH, CH3) is automatic and manual, their positioning is automatic or manual. Automatic addition of explicit hydrogens. Automatic and Semi-automatic relative numbering of side-chains (1,2,3,... a,b,c…) |
Addition of implicit hydrogens (OH, CH3) is automatic and manual or with keyboard shortcut , their positioning is automatic. Semi-automatic relative numbering of side-chains ( α,β,γ ... 1’,2’,3’…) |
Addition of implicit hydrogens (OH, CH3) is automatic and manual. Semi-automatic relative numbering of side-chains (1,2,3,...) |
Addition of implicit hydrogens (OH, CH3) is not possible. Automatic and manual. addition of explicit hydrogens. Automatic relative numbering of side-chains (1,2,3,...) |
|
13. |
Other drawing objects, tools |
Empty and filled circles, polygons, Bezier curves, polyline, arc, arrows, smoothing, layering, etc., filling with colors or patterns |
Empty and filled circles, polygons, squares, freehand and Bezier curves, arrows |
Drawing of Rectangle, Square, Oval, Circle, Polygon, Polyline |
Not supported |
|
14. |
Ready to use templates of common rings |
Present |
Present |
Present |
Absent |
|
15. |
Template for Drawing of glass wares and apparatus |
Supported, 31 ready to use templates |
Supported, 432 ready to use templates |
Not Supported |
Not Supported |
|
16. |
Periodic Table of Elements |
Present |
Present |
Absent |
Present |
|
17. |
Drawing and Labeling of Reactions |
Possible |
Possible |
Possible |
Not possible |
|
18. |
Name for Structure |
Possible automatically and manually |
Possible automatically and manually |
Possible manually |
Possible manually |
|
19. |
Name to Structure |
Not possible |
Possible |
Not possible |
Not possible |
|
20. |
Drawing 2D structures and obtaining 3D models |
Possible |
Possible |
Not possible |
Possible |
|
21. |
3D optimization |
Possible |
Possible |
Not possible |
Not possible |
|
22. |
Cleaning (standardize all bond lengths and angles) the structure |
Possible |
Possible |
Not possible |
Possible |
|
23. |
Creation of framed annotations (callouts) |
Supported |
Supported |
Not supported |
Not supported |
|
24. |
Import of spectra and chromatograms |
Import and editing of chromatograms, IR, MS, NMR and UV spectra (needs Spec View add-on) |
Import and editing of chromatograms, IR, MS, NMR, Raman and UV spectra |
Not supported |
Not supported |
|
25. |
Documentation and Support |
User guide in Adobe pdf format downloadable. No technical and other support for freeware version. |
Brochure in Adobe pdf format downloadable. Satisfactory help and support via e-mail. |
No user guide but give response via e-mail. |
User guide in Adobe pdf format downloadable. Satisfactory help and support via e-mail. |
|
26. |
Accessibility |
Offline |
Online installation, offline accessibility but require uploading online time to time |
Offline |
Offline |
|
27. |
Additional Modules |
ACD/ChemBasic ACD/I-Lab ACD/Tautomers ACD/Name Freeware ACD/Sigma ACD/Dictionary (Comm- ercial version only) ACD/3D Viewer ACD/SDF Viewer |
BrawseIt IUPAC NameIt IUPAC DrawIt ReportIt 3D ViewIt SymApps |
None |
None |
About Authors:
Vikas Anand
Assistant Professor, Seth G.L. Bihani S.D. College of Technical Education, Sri Ganganagar, Rajasthan
Manoj Gera
Lecturer, Seth G.L. Bihani S.D. College of Technical Education, Sri Ganganagar, Rajasthan
Vikas Kumar
M. Pharm. Scholar, Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala
Pawan Karwasara
Student, Seth G.L. Bihani S.D. College of Technical Education, Sri Ganganagar, Rajasthan
Mahesh Kataria
Lecturer, Seth G.L. Bihani S.D. College of Technical Education, Sri Ganganagar, Rajasthan
Vipin Kukkar
Principal, Seth G.L. Bihani S.D. College of Technical Education, Sri Ganganagar, Rajasthan