ACD/ChemSketch Version 4.
Advanced Chemistry Development Inc. Copyright © 1994-2000 Advanced Chemistry Development Inc. All rights reserved. ACD/Labs is a trademark of Advanced Chemistry Development Inc. Microsoft is a registered trademark and Windows is a trademark of Microsoft Corporation. IBM is a registered trademark of International Business Machines Corporation. All the other trademarks mentioned within this Manual are the property of their respective owners. All trademarks are acknowledged.
Table of Contents 1. Introduction..................................................................................................... 1 1.1 What is ACD/ChemSketch .................................................................................... 1 1.2 Additional Modules ................................................................................................ 1 1.3 What’s New in 4.5 ................................................................................................. 2 1.
Table of Contents 5. Advanced Structures and Reaction Schemes............................................ 24 5.1 Objectives............................................................................................................ 24 5.2 2D Optimization ................................................................................................... 24 5.2.1 Creating the Structure of Cyclic Alkanes........................................................................24 5.2.
Table of Contents 8.3.6 Surface Tension,=γ ..........................................................................................................62 8.3.7 Dielectric Constant, ε (Permittivity).................................................................................63 8.3.8 Polarizability ...................................................................................................................63 8.4 Correlation Statistics with Experimental Data ..........................................
1. Introduction 1.1 What is ACD/ChemSketch ACD/ChemSketch is a chemical drawing software package from Advanced Chemistry Development, Inc. designed to be used alone or integrated with other applications. ChemSketch is used to draw chemical structures, reactions and schematic diagrams. It can also be used to design chemistry-related reports and presentations. ACD/ChemSketch has the following major capabilities: • Structure Mode for drawing chemical structures and calculating their properties.
Introduction • ACD/Tautomers - checks and generates the most reasonable tautomeric forms of organic structures (included in both freeware and commercial versions of ChemSketch); • ACD/Dictionary – looks up the molecular structure for common drug names. ACD/Dictionary contains over 48,000 systematic and non-systematic names of the most frequently used chemicals and biologicals.
Introduction • The ACD/I-Lab add-on allows you to access our prediction modules and various chemical databases via Internet. Just sign up for an account on the Interactive Lab at http://www.acdlabs.com/ilab . (As of Spring 2000, a 2-week demo period can be arranged for the I-Lab.) The I-Lab can be accessed automatically, if run on a PC with Internet connection. 1.4 About this Guide To start using ACD/ChemSketch in its full power you don’t have to read a manual, it is so intuitive and simple to use.
Introduction 1.6 Demo Versions When the demo version is first loaded to run, you will see a message displayed that informs you this is ACD Demonstration software. You may also see this message displayed from time to time throughout the normal course of using the demo software. Demo versions of ACD/Labs programs have some command restrictions such as Save, Copy, Cut, Paste and Print features.
Introduction If you would like to stay informed of the latest developments in chemical naming software products at ACD, please be sure to sign up for e-mail broadcasts at our web site page: http://www.acdlabs.com/feedback/mailing.html If you would like to partake of the ChemSketch newsgroup, please access: news://news.acdlabs.com/acd.public.chemsketch 1.8.
2. Basics of ACD/ChemSketch 2.1 Objectives This Chapter will familiarize you with • how to start the program; • basics of the ChemSketch interface, namely, the Structure and Draw modes. 2.2 Starting ACD/ChemSketch Once ACD/ChemSketch has been installed on your computer, follow these basic steps to start it: 1. Start Windows. 2. Double click on the ACD/ChemSketch icon to start ACD/ChemSketch.
Basics of ACD/ChemSketch 2.3 Structure and Draw Mode When ACD/ChemSketch starts up, you will find many menu commands and toolbar buttons dimmed (inactive). They will be enabled as soon as you draw a structure. In the ChemSketch Window, there are two modes, Structure and Draw.
Basics of ACD/ChemSketch files, undoing/redoing operations, copying and pasting, zooming in and out, as well as inserting various templates. Structure toolbar placed below the General toolbar and only present in the Structure mode. This contains tools for drawing and manipulating chemical structures, as well as buttons that link you to additional modules (see section 1.2).
Basics of ACD/ChemSketch Menu bar contains a series of words. Each word links to a list (‘menu’) of related commands for working in the ChemSketch window in Draw mode. General toolbar located right below the menu bar includes tools that are present in both Structure and Draw modes and will help you with tasks general for both modes such as, saving, opening files, undoing/redoing operations, copying and pasting, zooming in and out, as well as inserting various templates.
3. Drawing Simple Structures 3.1 Objectives This chapter considers the basics of structure drawing, which occurs only in Structure Mode. Here you will learn how to: • draw atoms, bonds and labels; • flip a drawn molecular structure; • select, rotate and resize drawn structures; and • clear the screen. 3.2 Drawing Atoms, Bonds and Labels Drawing bonds and atoms is the basic activity in the ChemSketch. Make sure that you are in Structure Mode for all following actions. 3.2.
Drawing Simple Structures 8. Click the Periodic Table button Elements: on the Atoms toolbar to open the Periodic Table of 9. Click the Fluorine button in the Periodic Table of Elements. Note that the Fluorine button is added to the Atoms toolbar. F 10. Click on the left-most Carbon to replace it with a Fluorine atom: Note CH3 CH3 When you select new elements from the Periodic Table of Elements, corresponding buttons are automatically added to the Atoms toolbar.
Drawing Simple Structures 3. Click on the right-most carbon in the drawn structure to select it. Click the second time to sprout fluorine from the selected carbon. Click twice on the same carbon again to sprout the second fluorine atom: F F F CH3 3.2.3 Using Mouse Drag With either drawing tool, Draw Normal , dragging the mouse from or Draw Continuous one atom to another draws a single bond between them.
Drawing Simple Structures 3.2.6 Editing Atom Labels The Edit Atom Label tool abbreviations. 1. Click the allows you to substitute terminal atoms with shorthand button on the Atoms toolbar and then on the right-most fluorine atom in the drawn structure. 2. In the Edit Label dialog type (CH2)3Ph and click the Insert button. Note that the label is inserted in the desired position and the indexes are automatically subscripted: F F (CH2)3Ph 3.
Drawing Simple Structures 3.2.7 Using the Draw Chains Tool Using the Draw Chains tool, you can easily draw short or long chains with a single click and mouse drag. 1. Click the Draw Chains button on the Structure toolbar and point the mouse arrow to the atom indicated by the arrow: F F 2. Press mouse button and drag to the left side. As you move the mouse away from the structure, a carbon chain is created.
Drawing Simple Structures 3.3 Flipping Structures You can rotate or flip the structure(s) by using the following buttons: Button Function Select this button and then click on the bond to set it horizontally, rotating the rest of the structure correspondingly. Select this button and then click on the bond to set it vertically, rotating the rest of the structure correspondingly. Flips the structure around the clicked bond.
Drawing Simple Structures 3.5 Clearing the Screen To clear the screen, you can do one of the following: Choose the New command from the File menu to open a new document. Choose the New Page button from the upper left set of buttons to go to a new page. Choose the Select All command from the Edit menu and then choose the Delete command. Click the Delete button on the General toolbar.
4. Drawing More Complex Structures 4.1 Objectives Now that you have studied the basics of structure drawing described in the previous chapter you may continue with drawing more complex structures using advanced tools of ChemSketch. In this chapter you will learn how to: • use the Table of Radicals for drawing typical radicals; • quickly draw ring structures; • delete and replace atoms; • set double and triple bonds; • set an atom’s charge, draw cations and anions; and • change various atomic properties. 4.
Drawing More Complex Structures 4. A Cyclohexane button is now located and currently selected on the References toolbar on the right side of the screen. 5. Repeat these steps for the Cyclopentane button Note . When you select new radicals from the Table of Radicals, the corresponding buttons are automatically added to the References toolbar. To remove these buttons from the References toolbar, double click on any of them or double click on the References toolbar and choose Yes. 4.
Drawing More Complex Structures O OH O HO Delete the atoms indicated by arrows in CH3 CH3 OH O HO O O to draw HO HO O CH3 H3C O CH3 You can do this in two ways: delete each atom individually or delete all atoms simultaneously. 4.4.1 Deleting Atoms Individually 1. Click the Delete button . 2. Click each of the atoms which you want to delete. 4.4.2 Deleting All Atoms Simultaneously 1. Click the Lasso On/Off button mode on the Structure toolbar to enable the Lasso selection .
Drawing More Complex Structures 4.6 Setting Double and Triple Bonds 1. With any one of the Draw Normal , Draw Continuous or Draw Chains tool active, click on the bonds indicated in NH2 NH NH2 HN N NH2 N N O HO N NH NH2 N to set double bonds: OH HN N O HO OH N + N OH OH 2. Using the Change Double Bond or Hydrogen Position button the structure’s appearance can be “fine-tuned”. Select this button and click on the indicated hydrogens and double bonds.
Drawing More Complex Structures 4.7 Setting Charges and Defining Anions and Cations In this section we will draw the following set of structures: H3C H3C H3C - + NH2 CH3 N anion CH3 cation H3C + CH3 radical cation CH3 free radical H3C NH H3C NH CH3 H3C N radical anion 1. Choose the Carbon button tool N singlet biradical N triplet biradical on the Atoms toolbar and make sure that the Draw Normal is on. Click three times in one place to draw the following structure: H3C CH3 2.
Drawing More Complex Structures Note When you use the Charge buttons, or , to change the charge of a non- metal, the corresponding number of hydrogen atoms is automatically added to it, or removed from it, to preserve proper chemical valency. If you change the charge of a metal, the charge is changed in increments or decrements in accordance with the next chemically valid charge of the corresponding ion. (You can view common valences used in the Periodic Table of the Elements.) 6.
Drawing More Complex Structures 4.8 Changing Atom Properties If you want to display the valency or the isotopic mass of the atom in a ChemSketch structure—or even change the typeface or the size of the atom, you should use the Properties panel. 1. Click the Select/Move button . 2. Double-click on the atom whose displayed properties you want to change. This will make the Properties dialog box appear. Switch to the Atom Properties tab: 3.
5. Advanced Structures and Reaction Schemes 5.1 Objectives This chapter is the next step to drawing much more complicated structures as compared to the one described in the previous chapters. If you are using ChemSketch for the first time, it is recommended that you do the exercises described here only after completing the previous chapters.
Advanced Structures 3. Click on the right mouse button to quickly switch to the Draw Normal tool and drag from one end atom to another in order to connect them with a bond. 4. Click on the Clean Structure button to obtain the following structure: Try to draw C10- and C8-rings using the above technique. 5.2.2 Creating the Structure of a Cyclic Peptide This section is based on the movie pept.exe which can be downloaded from our web site or found in the Movies folder.
Advanced Structures 5. Click the right mouse button to quickly switch to the Select/Move tool and drag the NH2 group to the OH group as shown: 6. Click on the Clean Structure button to obtain the following structure: Try to draw any other cyclic peptide, for instance Gramicidine S: 5.3 3D Optimization This section explains how to create structures that have “realistic” angles and bond lengths. There is no need to explain how difficult it is to draw such molecules proportionally.
Advanced Structures a twisted form). In such a case, you may try to correct the conformation (e.g., by manually moving the atoms into desired direction and 3D-optimizing the structure again). You may wish to perform actual conformational analysis of your molecule using a special molecular mechanics or quantum chemistry geometry optimization package. The ChemSketch 3D-optimized structure will serve as input data.
Advanced Structures Note You can choose whether the background bond should be broken or not by selecting or clearing the Enable bonds intersections check box in the Structure tab of the Preferences dialog box (Options menu). You can change the position of intersecting bonds by applying the Bring Bond to Front or Send Bond to Back commands (Options menu) to the selected bond.
Advanced Structures 5. If there is more than one structure in the workspace, select the structure you want to 3Doptimize using any of the selection tools (Select/Move Rotation , Select/Rotate/Re-size or 3D tools) 6. Click on the 3D Optimization button to obtain a 3D-model of the drawn structure: 7.
Advanced Structures 4. Click on the 3D Optimization 5. Select the 3D Rotation tool button to obtain the 3D model of the drawn structure. if it is not already selected. 6.
Advanced Structures 4. Click the right mouse button to quickly switch to the Select/Move tool . 5. Move by dragging atoms a, c, e, g, i to atoms b, d, f, h, j accordingly as shown in the following scheme to merge them: 6. Select the Carbon button on the left Atoms toolbar and click directly on the points indicated by arrows to add more atoms and bonds: 7. Connect the adjacent methyl groups with single bonds by dragging from one terminal atom to another to obtain the following structure: 8.
Advanced Structures Try to draw the following structures using the technique described above [4,6]Fullerene-C24 [5,6]Fullerene-C24 5.4 Drawing a Reaction Scheme This section is based on the movie reaction.exe which can be downloaded from our Web site or found in the Movies folder. In this section we will draw the following scheme: + 1. From the Table of Radicals choose Benzene (if you have previously used this template recently, it can found in the right Reference toolbar). 2.
Advanced Structures 5. Draw the structure of Triptycene as described in section 5.3.2 and place it beside the other drawn structures: 6. From the Structure toolbar choose the Reaction Plus tool the second structures to place it: and click between the first and + 7. Click the Reaction Arrow tool and click or drag to place it as well: + Note By clicking the bottom right triangle of the Reaction Arrow button you can choose among various type of arrows.
6. Advanced Drawing: Templates 6.1 Objectives This chapter will bring you one step closer to an advanced drawing expert once you have mastered the powerful Template feature.
Advanced Drawing: Templates Template Window Organizer. Otherwise it is a usual document with the extension *.sk2. By saving files this way there are several advantages: • Your *.sk2 files scattered over different directories and disks will be gathered in one place (the Template Window Organizer). • You can assign a name to the template that is more descriptive than what the real file name is. This will better reflect the contents of the document and allow you to quickly find the document you need.
Advanced Drawing: Templates 3. From the Table of Radicals choose Ethynyl arrow to attach it to the ring: 4. Choose the Instant Template tool template and click on the atom indicated by the and click on the indicated atom to create an instant 5. Click on the atom indicated by the arrow to attach the template: 6. Click again and click on the atom to create the template of the whole fragment: 7. Click on the atoms to attach the template as shown.
Advanced Drawing: Templates 6.4 Table of Radicals in Structure Drawing 6.4.1 Creating the Structure of Fluorescamine This section is based on the movie fluor.exe which can be downloaded from our web site or found in the Movies folder. 1. Switch to the mode and delete any previously drawn structures. 2. From the Table of Radicals copy the ring. choose Cyclopentane . Click in the workspace to 3.
Advanced Drawing: Templates 6. Click the right mouse button to quickly switch to the Draw Continuous tool on the indicated atoms to attach the OH groups to them: . Double-click 7. Click on the indicated single bonds to replace them with double-bonds: 6.5 Templates from the Template Window A brief tour of available ChemSketch Templates is given in the movie templ_st.exe which can be downloaded from our web site or found in the Movies folder. 6.5.
Advanced Drawing: Templates 6.5.1.1 Drawing the chain of deoxyriboso-5-phosphate fragments 1. Open the Template Window . From the tab choose 2Dioxyriboso-5-phosphate (chain form) by clicking on the indicated atom: O HO P O O OH OH Click OH 2-Deoxyriboso-5-phosphate 2. Click in the workspace to copy the chosen template. 3.
Advanced Drawing: Templates 6.5.1.2 Adding the bases 1. Open the Template Window . From the base you need by clicking on the atom that will be the attachment point. tab choose the 2. Position the mouse pointer over the indicated atom and click while holding down the SHIFT key: Tip You can flip the template shadow before fixing it by pressing the TAB key. 3. Repeat step 2 to add bases to other nucleotides: Now try to draw your own DNA or RNA fragment of any other length. 6.
Advanced Drawing: Templates 2. In the Template Window select the tab, and confirm that you are viewing the Haworth formulae page: the arrow to the right of the text box and choose accordingly. . If not, click on 3. Click once on α-D-Glucopyranose to select it and click in the workspace to copy it. 4. Repeat steps 1-3, but this time select the beta-D-pyranose tab and choose β -D-Glucopyranose 5. Click in the ChemSketch Window to place it to the right of the first structure. 6.
Advanced Drawing: Templates 10. If desired, hide single hydrogens in the selected structure by choosing the Remove Explicit Hydrogens command from the Tools menu: Note Though the carbon atoms which are bonded to central oxygen are hidden they are still present. If the chemical meaning is important for your task you can remove these atoms in the following way. With the Select/Move tool active double click on the hidden atom.
Advanced Drawing: Templates You can perform the following tasks with the user template: Quickly find the document and open it for editing. From the Template List (Template Organizer) choose the needed template and click Open Document button. Copy any part of your document to the workspace (Structure or Draw mode) without opening the whole document. To do this find your template in the Template List (Template Window) and click on the item to place it into the workspace. 6.7.1 The Template.
7. Creating Special Graphical Objects 7.1 Objectives This chapter will familiarize you with the creation of graphical objects, so switch to the Draw mode before proceeding with any exercise in this chapter. You will learn how to use Draw mode tools for creating the following objects: • a diagram of the energy of reaction; • various types of orbitals; • vacuum distillation apparatus; • a two-chain DNA strand; • lipids and micelles; and • multi-page layout posters. 7.
Creating Special Graphical Objects 6. Move the mouse down to draw the next segment. horizontally horizontally 7. Repeat the above steps to draw the next two segments. 8. Click the right mouse button to finish drawing the curve. 7.2.2 Drawing the X and Y axes Make sure that the Polyline tool Select the Draw Arrow tool is switched on. . In the Arrow panel from the Arrow Type drop-down list choose the two way arrow . 1. Click at the endpoint of the Y axis. 2.
Creating Special Graphical Objects 7.3 Drawing Different Kinds of Orbitals This section is based on the movie orbital.exe which can be downloaded from our web site or found in the Movies folder. Switch to the I. mode. To draw this orbital Select the Polygon tool do the following: . 1. Drag horizontally to the right from the starting point of the orbital to stretch the control line. 2. Release the mouse button. 3. Move the mouse down to draw the body of the orbital. 4. Click to fix the orbital.
Creating Special Graphical Objects II. To draw the orbital do the following: . Select the Polygon tool 1. Drag horizontally to the right from the starting point of the orbital to stretch the control line. 2. Release the mouse button. 3. Move the mouse down to draw the body of the orbital. 4. Drag horizontally to the right to stretch the control lines. Note that to make the two segments of the orbital identical, make the lengths of the control lines equal. 5. Release the mouse button. 6.
Creating Special Graphical Objects III. To draw this orbital 1. Select the Ellipse tool do the following: and drag in the workspace to draw an ellipse. 2. From the Objects menu choose the Convert to Polyline command. 3. Select the Edit Nodes tool . 4. Drag the lowest node up. 5. Click the right mouse button to switch to the Select/Move/Re-size tool . 6. Select the orbital by clicking on its contour and holding down the CTRL key drag to make a copy of it. 7.
Creating Special Graphical Objects 7.4 Drawing Vacuum Distillation Apparatus This section is based on the movie apparat.exe which can be downloaded from our web site or found in the Movies folder. Switch to the Draw mode and set 50% zoom. 1. In the Template Window choose the Lab Kit tab from the Template List. 2. Select the round-bottom flask by clicking on it. Click on the workspace to place the selected template. Then right-click to hide the template shadow. 3. Open the Template Window.
Creating Special Graphical Objects 10. Complete the drawing by connecting the receiving flask.
Creating Special Graphical Objects 7.5 Drawing a Two-chain DNA Strand This section is based on the movie dna_ch.exe which can be downloaded from our web site or found in the Movies folder. Switch to the mode and select the Polyline tool . 1. Drag vertically down from the starting point of the curve to stretch the control line; 2. Release the mouse button. 3. Move the mouse to the right to draw the curve. 4. Drag vertically down to stretch the control lines.
Creating Special Graphical Objects 8. Choose the Edit Nodes tool on the Editing toolbar (at the top of the workspace). Proceed with the following to draw a segment: a) Click the Connect Vertices button to connect the end nodes with a line. b) Select the right two nodes by dragging the selection rectangle around them and click the . Convert to Line button c) Click the right mouse button to leave the Edit Nodes mode and to switch to the Select/Move/Re-size tool . 9.
Creating Special Graphical Objects 11. Select the segments marked with bullets in the picture below by clicking on them while holding down the SHIFT key. Double click on any of them to open the Objects panel. In the tab specify the following settings: ; Style - Shade Color -white; ; PatternShade and click Apply: 12.
Creating Special Graphical Objects 13. Select the whole spiral by dragging the selection rectangle so that it includes all the spiral segments and make a copy of it by dragging+CTRL. Click the Flip Left to Right then Flip Top to Bottom and buttons: 14. Select the segments marked with bullets in the picture below by clicking+SHIFT and click the Send to Back button ACD/ChemSketch .
Creating Special Graphical Objects 7.6 Drawing Lipids and Micelles This section is based on the movie lipid.exe which can be downloaded from our web site or found in the Movies folder. 7.6.1 Drawing the lipid Switch to the mode. 1. Select the Ellipse tool . Drag in the workspace holding down the SHIFT key to draw a circle. Click with the left mouse button on the black color from the Color Palette (above the status bar) to color the fill of the circle. 2. Choose the Polyline tool .
Creating Special Graphical Objects 3. Choose the Edit Nodes tool and smooth the zigzag line in the following way: a) Select all the nodes of the drawn polyline by dragging the selection rectangle around it. Note that selected nodes become black. b) Click on the Convert to Curve button and then the Smooth button c) Click the right mouse button to switch to the Select/Move/Re-size tool . . 4.
Creating Special Graphical Objects 7.7 Creating a Poster Using ChemSketch you can quickly draw a poster and print it on paper of any format. ACD/ChemSketch will automatically separate the poster into pages; the only thing you have to do (besides design them) is attach them. This section is based on the movie poster.exe which can be downloaded from our web site or found in the Movies folder. 1. From the File menu choose the Page Setup command. 2. Select the Poster tab in the dialog box that appears.
Creating Special Graphical Objects 10. Choose the Print command from the File menu or click the Print toolbar to print your poster. button on the General 11. Attach the pages.
8. Calculating Macroscopic Properties 8.1 Overview ACD/ChemSketch is so versatile in its drawing capabilities that it is possible to overlook the unique macroscopic properties predictions which are built right into it. These include prediction of • molecular weight; • percentage composition; • molar refractivity; • molar volume; • parachor; • index of refraction; • surface tension; • density; • dielectric constant; and • polarizability.
Calculating Macroscopic Properties Once chosen, the calculated property is displayed in a Calculation Result dialog box. The text content of this can be immediately pasted on the ChemSketch screen if desired by clicking on the Copy to Editor button. For example, choosing Tools>Calculate…>All properties for benzoic acid will show the following dialog: 8.2.
Calculating Macroscopic Properties 8.3 Algorithms for Calculating Macroscopic Properties At the heart of the additive-constitutive calculation algorithm of all physico-chemical properties in ChemSketch lies the presumption that these properties can be estimated using additive atomic or group increments.
Calculating Macroscopic Properties 8.3.2 Molar Refractivity, MR The Lorentz-Lorenz equation relates refractive index, density, and refractive index: MR = n 2 − 1 MW ⋅ n2 + 2 d ChemSketch calculates molar refractivity from additive increments. The additive atomic increments were obtained using a Data Base of density, refractive index and calculated MW. 8.3.3 Parachor, Pr By definition, Pr = ç MW ÷γ d 1 4 ChemSketch calculates the parachor from additive increments.
Calculating Macroscopic Properties 8.3.7 Dielectric Constant, ε (Permittivity) f ( ε ) = f ( MV , AdditiveFunction) ChemSketch calculates the dielectric constant from calculated MV (see above) and a proprietary empirical additive function. 8.3.8 Polarizability This property is calculated from the Molar Refractivity (MR) (see Section 8.3.2) as follows: Polarizability = 0.3964308 ⋅ MR 8.4 Correlation Statistics with Experimental Data 8.4.
Calculating Macroscopic Properties 8.4.2 Distribution of Molar Volume Prediction Error 140 120 100 80 60 40 20 0 -12 -8 -4 Vertical scale: Horizontal scale: Number of tested structures: 0 4 8 12 Number of Tested Structures ACD/Molar Volume Estimation Error 671 MVexp = 0.9989(±0.0020) MVcalc + 0.18(±0.29) R=0.998626, StD=2.74 8.4.
Calculating Macroscopic Properties 8.4.4 Distribution of the Refractive Index Prediction Error 180 160 140 120 100 80 60 40 20 0 -0.07 -0.05 Vertical scale: Horizontal scale: Number of tested structures: -0.03 -0.01 0.01 0.03 0.05 Number of Tested Structures ACD/Refractive Index Estimation Error 665 n20exp = 0.98035(±0.0073) n20calc + 0.028(±0.011) R=0.982, StD=0.012 8.4.5 Distribution of the Density Prediction Error 180 160 140 120 100 80 60 40 20 0 -0.
Calculating Macroscopic Properties 8.4.6 Distribution of the Surface Tension Prediction Error 100 90 80 70 60 50 40 30 20 10 0 -12 -8 Vertical scale: Horizontal scale: Number of tested structures: -4 0 4 8 12 Number of Tested Structures ACD/Surface Tension Estimation Error 432 st20exp = 0.998(±0.018) st20calc + 0.08(±0.53) R=0.934720, StD=2.84 8.4.7 Distribution of the Dielectric Constant (Permittivity) Estimation Error 30 25 20 15 10 5 0 -0.25 -0.125 0 0.125 0.
9. Special Function Keys The ChemSketch Window is an extremely versatile molecular structure input editor. For this reason, several ACD software items are now accessible as single buttons from the ChemSketch interface. This Chapter describes two special add-on modules which can also be accessed from the ChemSketch interface. ACD/Tautomers is now included with both ACD/ChemSketch commercial and freeware; and ACD/Dictionary is available only with the ACD/ChemSketch commercial software. 9.
Special Function Keys 4. To replace the drawn structure with the currently displayed structure, click on the Replace button . 5. Please refer to the ACD/Tautomers User’s Guide for more information! 9.2 Dictionary ACD/Dictionary is an add-in “Look-up” module, now included with all commercial copies of ACD/ChemSketch. It is extraordinarily useful at finding “chemicals” by their common names. ACD/Dictionary finds chemical structures according to their chemical name.
10. Goodies 10.1 What are “Goodies”? What are "goodies"? They are additional tool-buttons that extend the functionality of ChemSketch. They are, actually, implemented as ACD/ChemBasic programs associated with the 22 new ChemSketch buttons.
Goodies Button Function How to use Page changes page order in your document. ∗ Click the Move/Copy Page button. ∗ In the dialog box that appears type in number of the page after which you wish to place the current page and click OK. ∗ Select Yes in the Message Box which appears if you want to copy the current page. Select No if you want to just move it. Click Cancel to stop program execution. Delete Pages Deletes a range of pages at a time. ∗ Click the Delete Pages button.
Goodies Button Function How to use To create an empty table ∗ Run the Table Wizard with the blank page active. ∗ or ∗ Select NO in the message box that suggests that you should align objects. Note that program execution is possible only with a single structure on the page. ∗ Draw or leave only one structure on the page and click this button. ∗ In the dialog box that appears specify the element which you want to be replaced and click OK.
Goodies Button Function How to use ∗ $N - inserts pages names (that can be inserted using Rename Pages goody or using Pages/Rename command) You can also include any fixed text into your annotation template. For example: Template “$P” will insert page numbers Template “$N” will place page names in a left-bottom corner of each page Template “Page $P” will insert “Page 1”, “Page 2”, etc. annotations Template: “Page $P: $N” will insert “Page 1: Page Name”, etc.
