Structure mode.

Screen

Insert Page Inserts a blank page at any place within your ChemSketch document. Note that the usual way - through New (Pages menu) - adds a page at the end of document. How to use: Go to the page before which you want to insert a blank page and click the Insert Page button. Clone Page Clones the current page (together with its contents) a specified number of times - it is very useful for filling in the document with page templates, tables, titles, etc. New pages are added at the end of a document. How to use: Make the page which you wish to clone active and click the Clone Page button. In the dialog box that appears, specify the number of clones and click OK. Move/Copy Page Moves and copies pages - i.e., changes page order in your document. How to use: Go to the page which you wish to move or copy and click the Move/Copy Page button. In the dialog box that appears, type the number of the page after which you wish to place the current page, and then define the required action: Copy or Move. Click OK. Reorder Pages Allows you to cut-and-paste or copy-and-paste a sequence of pages to a new position within the same document. How to use: Click this button and, in the dialog box that appears, type the numbers of the pages to be 2

moved or copied to a new position. Then, type the page number after which you want to place the selected range of pages. Specify the required action (Copy or Move) and click OK. Delete Pages Deletes a range of pages at a time. Note that the pages you have deleted cannot be recovered with Undo (Edit menu). How to use: Click this button. In the dialog box that appears, type the sequence of pages to be deleted and click OK. Rename pages Changes the name of pages. Note that the names of the pages will be shown when you click Page 1/1 on the status bar. How to use: Click this button and, in the dialog box that appears, type the number of the page to be (re)named, a new name of the page, and then click OK. In the message that appears, click Yes and repeat the previous action if you want to rename the next page; if it is not required to rename the next page, click No. Insert Page Numbers / Annotations Inserts page numbers or complex annotations in your document. Note that an annotation will be inserted at the bottom right corner of the page. How to use: Click this button and, in the dialog box that appears, type a page annotation template, and then click OK. Annotation template keys: $P - inserts page numbers $N - inserts pages names (that can be inserted by clicking Rename Pages or by using Rename (Pages menu)). You can also include any fixed text into your annotation template (for example, template: Page $P: $N will insert "Page 1: Page Name", etc. annotations). If a template contains no keys, just a fixed text for each page will be inserted; for example, you can sign all of the pages with your name. Annotate Document Annotates your documents based on the content of the leftmost top text box on each page. This is very convenient for managing large documents and presentations. How to use: Click this button to annotate all of the pages containing any text. After program execution click the page counter on the status bar to see page names. Document Browser Looks through the folders to find the specified ChemSketch documents as well as to search ChemSketch documents for the text string without opening them. How to use: Click this button and follow the instructions that appear in the dialog box. Create HTML Exports all of the selected pages of a current document into an HTML file, which you can later view with your favorite web-browser. Note that this option requires ChemSketch 4.01 or later. How to use: All the details can be found in FILLTMP.DOC file provided in the Goodies folder (\\EXAMPLES\CHEMBAS\GOODIES). Sketch-to-VRML Converter Exports all of the molecular structures from the current page into a VRML 2.0 file, which you may then view with Cosmo, GLView, or any other VRML browser. How to use: Draw structures which you wish to export on the same page, and then click . In the dialog box that appears, type the name and location of .WRL file to which structures are to be exported. Note that if you have typed the filename only, the program will place the resulting WRL file in the same folder 3

with SK2VRML.BAS. Specify the desired structure presentation by selecting the corresponding option and click OK. SDF-To-Sketch Converter Imports the data (structures, text, etc.) from a file of MDL's SDfile format into ChemSketch document. How to use: Click this button and, in the dialog box that appears, specify the name and location of the SDfile which you want to import. (If you type the filename without specifying the full path, the program will search your SDfile in the folder where ACD/ChemBasic programs are located. So, if you placed the needed SDfile in the same folder with SDF2SK.BAS, then simply specify the file name without a path.) Specify the number of structures per page and an SDfile field containing structures, then click OK. Sketch-To-SDF Converter Exports all of the structures from the current page or from the whole document to an SDfile. How to use: Open the page with the structures you want to export (if required). Click this button and, in the dialog box that appears, choose what you want to import - the current page or the whole document; specify whether the formula, FW, and ID are to be exported along with the structures. Specify the name and the path for an SDfile and click OK. (Note that if you type the filename only, the program will place the resulting SDfile in the same folder where EXPSDF.BAS resides.) Table Wizard Creates tables or/and aligns objects according to the specified number of rows and columns. How to use: Click this button; you will be informed about the number of objects on the page and some suggestions on how to align them. Specify the number of rows and columns for the table, choose whether to create borders (the Mark-up table check box) in the table, and then click OK. To create an empty table, run the Table Wizard with the blank page active. Replace Element Replaces all of the atoms of a given type with atoms of another type in a chemical structure. This is very useful for drawing, for example, perfluorinated structures. Note that this can only be done with a single structure on the page. The hydrogen atoms should be drawn explicitly (use Add Explicit Hydrogens from the Tools menu). How to use: Draw or leave only one structure on the page and click this button. In the dialog box that appears, specify the element to be replaced and the element that should replace the one specified before, and then click OK. Solution Calculator Calculates the weight of a compound required for preparing an aqueous solution of the user-defined volume and molar concentration. Note that program execution is possible only with a single structure on the page. How to use: Draw or leave one structure on the page and click this button. In the dialog box that appears, specify the required molar concentration and aqueous solution volume, then click OK. Label Printer Quickly creates labels for chemicals and prints them according to the Avery Standard (45 templates included) or according to your own template. How to use: Draw structures for which you want to create labels and click . Note that you can create labels for structures from an SDfile if you run this program with an empty active page. For more information, see LPRINTER.TXT provided in the Goodies folder (\\EXAMPLES\CHEMBAS\GOODIES\LPRINTER). Peptide Builder

Builds a 3D peptide structure from the amino acids sequence. How to use: Refer to the PEPBUILD.SK2 file provided in the Goodies folder (\\EXAMPLES\CHEMBAS\GOODIES\PEPBUILD) as a guide to using this button. Carbohydrate Builder Builds a structure from carbohydrate abbreviated names. How to use: For information on how to work with this tool, refer to the SUGARSK.TXT file that you can find in the Goodies folder (\\EXAMPLES\CHEMBAS\GOODIES\SUGARSK). Remove Spectator Ions (Desalt) An SDfile that contains one or more salt structure entries can be changed to a "one-molecule-per-entry" SDfile. This tool removes the smallest ion, either by MW or by number of atoms. For example, sodium acetate will have the sodium atom removed, and acetic acid will remain behind. (Note that the structure left behind is put into neutral form.) How to use: Specify the name and the path for an SDfile. Note that if you type the filename only, the program will look for a file in the Goodies folder (\\EXAMPLES\CHEMBAS\GOODIES). Then, define a criterion for smallest part: mass or atom. The resultant SDfile will be saved in the same folder with the original file under NEWFILE.SDF name. A special sample file, SALTS.SDF with 5 salts in it is placed in the Goodies folder (\\EXAMPLES\CHEMBAS\GOODIES) for testing. Nucleic Acid Builder Builds a 3D nucleic acid (DNA, RNA) structure (one or two chains) from your input sequence. How to use: Click this button and follow the instructions in the dialog box that appears. Column Selector This tool lets the chromatographer search a knowledge base of the most utilized columns in order to locate the ones that have the properties best suited to the separation at hand. How to use: Click this button and, in the dialog box that appears, specify whether to compare the selected column with the list or two selected columns between themselves, and then click OK. In the next dialog box, choose the proper column(s) from the drop-down list and set the weighting coefficients to be applied to all six column parameters, then click OK. (For information on how to work with this tool, refer to the COLSEL_W.PDF file that you can find in the (\\DOCS) folder.)

Cum s transformi o structur din 2D n 3D (Structure mode)

1. Selectez structura. 2. Din meniul Tools, alege 3D Structure Optimization sau, din Structure toolbar, d click pe butonul Not: .

3D , se d click pe butonul i se rotete figura. Pentru aduga atomii de H: Tools Add Hydrogens.
Pentru a roti n

Preferences dialog box (Structure tab) The dialog box allows you to define settings common for both Structure and Draw mode, to set the preferences for the structures display and drawing, and to customize the appearance of reaction elements. To display this dialog box, from the Options menu, choose Preferences. The Preferences dialog box contains four tabs

To switch between them, click the corresponding tab. 5

On the Structure tab of the Preferences dialog box, you can define the preferences for the structures display and drawing. To display this dialog box, from the Options menu, choose Preferences. The tab contains the following options: Option Fixed Description In this area, you can control the structure drawing. If the Bond Angle check box is selected, you will be able to draw bonds at an angle multiple to 15. If the Bond Length check box is selected, you will be able to draw bonds of a length multiple to the value specified in the adjacent box. If you find any of these check boxes unavailable, it can mean that the Snap on Grid check box is selected on the General tab of this dialog box. To make the check boxes in the Fixed area available, clear the Snap on Grid check box. Select this check box to view the special sign showing the center of rotation or resizing when you use the Select/Rotate/Resize tool. This will help you see the point relative to which the objects are resized or rotated. Template Shadow If this check box is selected, the shadow of the template structure will be displayed near the cursor when you use the Instant Template tool Table of Radicals or Template Window dialog box. Hidden Atoms or use templates from the

Action Center

If this check box is selected, the hidden atoms will be displayed when you point to them on the structure.

Proportional Resize If this check box is selected, the atom labels are resized in proportion to the bonds when the structure is resized. If it is not, the atom labels remain unchanged when the structure is resized. Wireframe 3D Rotation If this check box is selected, all of the bonds, single as well as the others, will be viewed as single bonds while 3D-rotating. If you want to view the structure as it was drawn (with all bond types remaining unchanged) while 3D-rotating, clear this check box. If this check box is selected, in the Structure mode, it is possible to select, move, and resize objects created in the Draw mode (text, shapes, arrows, etc.), as well as reaction pluses and arrows. If this check box is cleared, you can only manipulate structures in the Structure mode.

Select Graphics

Auto-Select Bonds If this check box is selected, as you hold down SHIFT and click two atoms or bonds with the Select/Move or Select/Rotate/Resize tool active, the bond between them is also selected. If this check box is cleared, you can select atoms or bonds by holding down SHIFT and clicking them separately (so that it is possible to leave a bond unselected if its neighbors are selected). Besides, if you hold down SHIFT and click a selected bond, the neighbors remain selected. Auto-Stick Atoms Select this check box if you want atoms or bonds to be automatically stuck either in the Move or Template modes, or when you paste a structure from the Clipboard. Note that one atom sticks to the cursor in any mode. The mode is inverted by pressing CTRL and vice versa.

Bond Intersections In this area, you can control the intersection point of bonds. If you select the Enable check box, ACD/ChemSketch automatically makes a kind of gap in the background bond (drawn first of the two intersecting bonds). You can specify the size of a gap in the background bond in the White Space box 6

below. 3D-Optimization In this area, select the Switch to 3D-Rotation Mode check box if you want the 3D Rotation tool to be automatically enabled after the 3D optimization is complete. Select the Add Hydrogens check box if you want hydrogens to be added to the structure after the 3D optimization is complete. Markush Shadow In this area, you can adjust the options for Markush bonds. These options are especially useful if some of the atoms in a structure participate in two or three Markush bindings. You can select the color and shading for atoms participating in a Primary (created first), Secondary (created second) and Tertiary (created third) Markush binding: To shadow the atom group participating in the primary Markush binding in a solid color, click . To shadow these atoms using a diagonal strip pattern, click . To set the appropriate color, click the arrow in the first box, and then select a color in the palette that appears. To select a shadow pattern, click the arrow in the rightmost box, and then from the list of the available patterns that appears, select the appropriate one. To make Markush shadow available in other ACD/Labs software, e.g., in all databases, select the Show in Other ACD Software check box. In this area, select the Clean check box to keep the configuration of stereo centers unchanged when applying the Clean Structure command. See EXAMPLE Select the Flips check box to keep the configuration of stereo centers unchanged when using the Flip on Bond , Flip Top to Bottom , or Flip Left to Right tools. For example, when you apply the Flip Left to Right tool, the following result will be obtained. See EXAMPLE Auto/Manual Numbering Color In this box, you can specify the color of atom numbers inserted either manually or automatically, or by using the Atom-Atom Map tool (Auto mode).

Keep Stereo Configuration on

Scrierea unei formule structurale (Structure mode)

1. Activeaz Draw Normal de pe Structure toolbar i apoi selecteaz atomul de carbon toolbar. 2. Pe pagina ChemSketch, d click pentru a desena "CH4". 3. Dubleaz click-ul pe "CH4" pentru a desena "CH3-CH3". 4. D click pe "CH3" pentru a desena "CH3-CH2-CH3".

de pe Atoms

5. Selecteaz atomul de oxigen de pe Atoms toolbar. 6. D click pe gruparea "CH3" pentru a nlocui atomul de carbon cu atomul de oxigen pentru a reprezenta "CH 3CH2-OH". 7. D click pe legtura "CH2-OH" pentru a obine: "CH=O". 8. Din References toolbar, d click pe Table of Radicals .

9. n Table of Radicals ce apare, d click pe Benzen . 10. D click pe atomul de carbon din gruparea "CH=O" pentru a fixa radicalul fenil. 11. Pe Atoms toolbar, d click pe Periodic Table of Elements .

12. Selecteaz atomul de fluor i click OK. 13. Selecteaz gruparea "CH3"i apoi trage o linie (n orice direcie)pentru a fixa atomul de F . 14. De pe Structure toolbar, d click pe Clean Structure structura reprezentat . pentru a egala toate legturile i unghiurile din

Not:
Dac sunt vizibili numai atomii de carbon terminali i doreti ca toi atomii de carbon s fie vizibili, de pe Structure toolbar, d click pe Select/Move , i apoi dublu-click pe structur Properties Common tab, sub Show Carbons (arat carbonii), selecteaz check box-ul All Apply.

Cum se reprezint legturile simple cu opiunea Draw Normal mode)

Se trage de un atom deja existent pe un spaiu liber

(Deseneaz Normal) (Structure

Se scriu separat 2 atomi care apoi se leag ntre ei. Pentru a ramifica o caten se d dublu-click pe atomul de C ce urmeaz s capete o ramificaie Se deseneaz o legtur trgnd i innd apsat tasta SHIFT. n meniul Options Preferences dialog box (Structure tab), sub Fixed, selecteaz Bond Angle (unghiul de legtur) i Bond Length (lungimea legturii), apoi, n casetele adiacente fixeaz lungimea legturii. Click OK i deseneaz legtura. Not: Dac Bond Angle (unghiul de legtur) i Bond Length (lungimea legturii) check boxes nu sunt sunt activate, aceasta nseamn c opiunea Snap on Grid i Show Grid din meniul Options sunt activate(trebuie dezactivate). De pe Structure toolbar, d click pe Clean Structure reprezentat pentru a egala toate legturile i unghiurile din structura

Cum se reprezint legturile simple cu opiunea Draw Continuous (Structure mode)

(Deseneaz Continuu) (Deseneaz

La fel cu Cum se reprezint legturile simple cu opiunea Draw Normal Normal) (Structure mode)

Cum se reprezint legturile simple cu opiunea Draw atom chains (Deseneaz zig-zag) (Structure mode) Se pot numra atomii din caten n timp ce tragem se ine apsat tasta TAB. Dac se dorete nchiderea atomilor ntr-un ciclu, se trage o linie ntre atomii ce urmeaz s se nchid n ciclu i apoi click pe Clean Structure Cum se reprezint legturile duble i triple (Structure mode) Se d dublu sau triplu click pe legtura simpl format anterior. Cum se reprezint legturile stereo, coordinative i cele speciale (Structure mode)
1. n Structure toolbar, activeaz tipul de legtur dorit: click Up Stereo Bonds click Down Stereo Bonds , , , or

select any of the coordinating bonds by clicking the white triangle on the Coordinating Bonds select any of the special bonds by clicking the white triangle on the Special Bonds .

How to attach a Markush bond to a structure or structural fragment

ACD/ChemSketch allows you to attach a Markush bond to a structure or selected structural fragment: 1. Deseneaz o structur. 2. On the Atoms toolbar, select the element you want to connect by a Markush bond. 3. If necessary, select a part of the structure you want to connect the Markush bond to, using the Select/Move or Select/Rotate/Resize tool. 4. Depending on the Markush bond type you want to apply, perform one of the following steps: 5. Click either Markush Bond or Markush Bond with Shadow . The selected element connected by the

Markush bond appears. If you have selected the latter (

), the fragment the Markush bond is attached to is

highlighted in a fashion selected under Markush Shadow in the Preferences dialog box (Structure tab); OR Click Markush Bond with Added or Removed Fragment . In the Define Markush Mass Difference dialog box that appears, specify the proper settings, and then click OK. 6. Repeat steps 2 to 4 to add another Markush bond, if required. If you attach two or three Markush bonds with shadows, you can set a different highlighting for each bond.

Notes:
If no portion of the structure is selected, a warning message appears asking you whether to attach a Markush bond to the whole structure. Click Yes to attach the Markush bond to the entire structure. Click No to deactivate the Markush Bond tool and return to the structure. If you wish to perform a substructure search for structures with a Markush bond, you should pay more attention to choosing atoms which you want to participate in Markush binding.

Cum s reprezini o reacie sau o schem de reacii

1. Draw (sau alege din templates) structurile necesare. 2. Click plus sign button pentru a separa componenii reaciei.

Cum se selecteaz/deselecteaz obiectele (Structure mode)

select atom, legtur, sgeat de reacie/plus, sau obiect creat n Draw mode 1. Din Structure toolbar, click Select/Move (selecteaz/mut) pentru a activa instrumentul corespunztor. 2. Click pe un atom , legtur sau formul apare un dreptunghi punctat n jurul acestuia.

Note:
selecteaz o structur complet Click n spaiul din jurul structurii pe care vrei s o selectezi, dar n-o atinge. selecteaz un fragment pentru a activa instrumentul correspunztor .

1. Pe Structure toolbar, click Select/Move 2. Click Lasso On/Off 3. Selecteaz fragmentul dorit..

Not:
Pentru a selecta mai multe fragmente n acelai timp, ine apsat tasta SHIFT n timp ce selectezi. selecia tuturor structurilor deodat : Din Edit, alege Select All (sau CTRL+A).

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Din Structure toolbar, click Select/Move click o dat sau de 2 ori n spaiul gol din jurul structurilor, innd apsat n acelai timp tasta SHIFT . deselecteaz o structur din mai multe structuri selectate: Click n spaiul gol din jurul structurii innd apsat n acelai timp tasta SHIFT . deselecteaz toate structurile selectate:

Click n spaiul gol din jurul structurii . How to move objects (Structure mode)
In the Structure mode, with the Select/Move tool active, you can: move an atom or a bond 1. Point to the atom or bond you want to move so that it is surrounded with a rectangle. 2. Drag the atom or bond to a new position.

Tip:
If you want to replace an atom with another one or attach a drawn fragment to an atom, drag the desired atom or fragment so that it is placed over the atom you want to replace or add to and release the mouse button. move a structure or fragment 1. Select a fragment or structure that you want to move. 2. Point to any selected atom or bond so that the hollow squares become black. 3. Drag the selected structure or fragment to a new position. move leaving a copy of the selected structure or fragment behind Hold down CTRL while dragging. constrain the objects movement If you hold down SHIFT while moving, the movement of the selected object will be constrained to the X- or Y-axis. To move the selected atom or structure according to the grid, from the Options menu, choose Snap On Grid. To toggle the snap-on-grid constraint, hold down or release SHIFT+CTRL while moving. Notes: If the Informative Cursor check box in the Preferences dialog box (General tab) is selected, the new objects co-ordinates (relative to its original location) will be displayed. When you work in the Structure mode, in the Preferences dialog box (Structure tab), select the Select Graphics check box to be able to select and move the objects created in the Draw mode as well as reaction pluses and arrows.

Cum s desenezi linii, linii frnte i poligoane (Draw mode)

s desenezi o linie 1. n Drawing toolbar Line . 2. Pentru a desena o linie dreapt se ine apsat tasta CTRL s desenezi o linie frnt 1. n Drawing toolbar Polyline 2. Puncteaz locul de unde vrei s porneti i locul unde vrei s ajungi 3. Pentru a opri reprezentarea se d dublu-click sau click-dreapta

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sau
Deseneaz cu Line . liniile pe care vrei s le conectezi le selectezi innd apsat tasta SHIFT din Object menu Connect Lines. s desenezi un poligon

1. n Drawing toolbar Polygon 2. Draw the polygon segment by segment as described above for broken line drawing (steps 2 -4). Note that in the process, you will see the line connecting the first node and the latest set down node. Tip: You can obtain a polygon from the drawn broken line. On the Node toolbar, click Connect Vertices connect the ending nodes of a line. 3. To stop drawing a polygon, double-click or right-click. Notes: To change the size of drawn lines and polygons, resize them with the Select/Move/Resize tool To change the shape of a drawn broken line or polygon, use the Edit Nodes tool . to

active.

ACD/ChemSketch also allows you to draw curves and curved shapes. How to draw rectangles / rounded rectangles and squares / rounded squares (Draw mode)
You can draw rectangles and squares using the Rectangle tool Rounded Rectangle tool . , rounded rectangles and rounded squares using the

To draw a rectangle / rounded rectangle:

On the Drawing toolbar, click Rectangle and then drag in the workspace. Hold down CTRL as you drag. Hold down SHIFT as you drag. or Rounded Rectangle to activate the corresponding tool,

To draw a rectangle / rounded rectangle from the center out:

To draw a square / rounded square: To draw a square / rounded square from the center out:
Hold down SHIFT and CTRL as you drag. Notes: To change the height and/or width of a drawn rectangle/rounded rectangle, resize it using the Select/Move/Resize tool .

To change the radius of the rounded rectangle corners, use the Edit Nodes tool How to draw arcs (Draw mode)
To draw different types of arcs, follow the steps: 1. On the Drawing toolbar, click the bottom right triangle of the Arc button to choose the desired type of the

Arc tool 2. Drag in the workspace until an arc of the desired size is drawn. When drawing arcs, note the following: You can draw an arc centered at the starting position of the mouse pointer by holding down CTRL while dragging. To constrain the arcs angle regarding the X-axis to 15 increments, hold down SHIFT while dragging. To change the radius and the length of a drawn arc, select it and resize using the Select/Move/Resize tool .

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To change the drawn arc length, select it, activate the Edit Nodes tool

, and then drag any node.

How to draw arrows (Draw mode)

You can draw arrows or apply arrow heads to drawn linear objects (lines, arcs, curves, polylines).

To draw an arrow:
1. On the Drawing toolbar, click Arrow . 2. On the Arrow style panel that appears, specify the style of an arrow. 3. Choose the shape of the arrow body (line, arc, curve, polyline) by clicking the corresponding button on the Drawing toolbar. 4. Point to the starting position of the arrow (the tail end of the arrow) and drag to draw the arrow. Notes: You can draw an arrow centered at the starting position of the mouse pointer by holding down CTRL while dragging. To constrain the arrows angle regarding the X-axis to 15 increments, hold down SHIFT while dragging.

To apply an arrowhead to a linear object:

1. Select the linear object (line, arc, curve, or polyline) using any selection tool. 2. On the Drawing toolbar, click Arrow . 3. On the Arrow style panel, specify the style of an arrow and click Apply.

How to draw ellipses and circles (Draw mode)

You can draw ellipses and circles using the Ellipse tool.

To draw an ellipse:
On the Drawing toolbar, click Ellipse Hold down CTRL as you drag. Hold down SHIFT as you drag. to activate the corresponding tool, and then drag to draw an ellipse.

To draw an ellipse from the center out: To draw a circle: To draw a circle from the center out:
Hold down SHIFT and CTRL as you drag. Notes: To change the size of the drawn ellipse or circle, use the Select/Move/Resize tool . To be able to change the shape of the ellipse or circle, first, convert it to a polyline using the Convert to Polyline command and then reshape it using the Edit Nodes tool

How to draw brackets / parentheses / braces (Draw mode)

To draw brackets, parentheses, or braces, follow the steps: 1. On the Drawing toolbar, click on the lower triangle of the Brackets button to choose among the brackets

types:

2. You can proceed with one of the following: point to where the brackets/parentheses/braces should start and drag until they are of the desired size. to include any object within the brackets/parentheses/braces, point to this object so that the brackets/parentheses/braces appear and click. Tips: To draw brackets/parentheses/braces centered on the starting position of the mouse pointer, hold down CTRL while dragging.

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To change the size of drawn brackets/parentheses/braces, resize them with the Select/Move/Resize tool active. To change the shape of drawn brackets use the Edit Nodes tool

How to draw curves and curved shapes (Draw mode)

In this topic, you will learn how to: draw a curve of definite shape 1. On the Drawing toolbar, click Curve . 2. Point to the starting position of the curve and drag to draw a curve of the desired size and at the desired angle to the X-axis. Tips: To draw a curve centered at the starting position of the mouse pointer, hold down CTRL while dragging. To draw a curve at an angle multiple to 15 regarding the X-axis, hold down SHIFT while dragging. draw a free-shape curve 1. 2. 3. 4. 5. 6. 7. 8. On the Drawing toolbar, click Polyline to activate the corresponding tool. Point to the starting position of the curve. Press and hold down the left mouse button. A node indicating the start point of the curve appears. Drag to the desired location (do not release the mouse button, otherwise you will begin drawing a strait line). As you drag, the control line stretches from the node. The length of the control line determines the height or depth of the curves segment. The angle of the control line determines the slope of the segment. Release the mouse button to fix the control point at the desired position. Move the mouse pointer to shape the curve segment as desired. Point to the ending position of the curve segment, then press and hold down the mouse button. The second node is set down. Drag to stretch out the control lines that will change the form of the previous segment and determine the height and slope of the next curve segment. Release the mouse button.

9. Repeat steps 6 and 7 as many times as required to draw the desired curve. 10. To stop drawing a polyline, double-click or right-click. draw a curved shape 1. On the Drawing toolbar, click Polygon . 2. Draw the shape segment by segment as described above for free-form curve drawing (steps 2 -9). Note that in the process you will see the line connecting the first node and the latest set node. 3. To stop drawing a shape, double-click or right-click. Notes: To change the size of the drawn curves and shapes, use the Select/Move/Resize To change the shape of the drawn curves and shapes, use the Edit Nodes tool. tool.

ACD/ChemSketch also allows you to draw lines, broken lines, and polygons. How to draw callout (Draw mode)
To draw callout, follow the steps:

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1. On the Drawing toolbar,.click the lower white triangle of the Callout button callout:

and select the desired type of

2. Proceed with one of the following: point to the starting point of a callout and drag until the callout is of the desired size; to include an object in a callout, point to the object so that the callout appears around it and click. Tips: To draw a callout centered on the starting position of the mouse pointer, hold down CTRL while dragging. To change the size of a drawn callout, use the Select/Move/Resize To change the shape of the drawn callout, use the Edit Nodes tool. tool.

How to shape objects (Draw mode)

ACD/ChemSketch allows you to reshape the drawn objects: 1. Select the object you want to reshape. 2. On the Editing toolbar, click Edit Nodes to activate the corresponding tool and to display the Node toolbar. When this tool is active, the selected object has hollow squares (nodes) at its ends and/or vertices. 3. By moving nodes and control points and using tools from the Node toolbar, reshape the object. To select the nodes, do one of the following: Point to the node so that the black arrowhead appears and click. The selected node becomes black. To select several nodes, hold down SHIFT while clicking the nodes. Drag from an empty workspace until the nodes you want to select are within the rectangular selector box. To unselect nodes: Click in the empty workspace. Notes: When you select a node of a curved object (one drawn with the Curve , Polyline , or Polygon tool), the control points appear. They extend from the nodes along a curved line and define the angle at which the curve passes through the node. Nodes - the points at the ends of line and curve segments in a curve object. Control points - the points extending from nodes along a curve object that determine the angle at which the curve passes through the node. Control points appear when you select a node. Nodes associated with straight lines do not have control points. To be able to edit a form of objects that are not curves (drawn with the Arc Rectangle , Ellipse , and Callout apply Convert to Polyline to them. , Rectangle , Rounded

tools) with the help of control points, you should previously

How to select/deselect objects (Draw mode) Make sure that you are in the Draw mode, select the object(s) in the following ways: To select object(s) by dragging:
1. On the Editing toolbar, click either Select/Move/Resize or Select/Move/Rotate to activate the corresponding tools 2. Point to the starting position of your selection ( outside all the objects to be selected) and drag to include the object(s) in the selector line. The selected object(s) is surrounded with selection handles.

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To select object(s) by clicking:

Point to the desired object and, as a rectangle appears around it, click. To select several objects, hold down SHIFT while clicking them. From the Edit menu, choose Select All (or press CTRL+A). Point to the desired object holding down SHIFT and, as a rectangle appears around it, click. Click in the empty workspace.

To select all of the objects:

To deselect an object from several selected objects: To deselect all of the selected objects: How to move objects (Draw mode)
To move an object: 1. On the Editing toolbar, choose either the Select/Move/Resize tool or the Select/Move/Rotate tool . 2. Point to an object so that a rectangle frames it. 3. Drag the object to a new location and release the mouse button. To move an object leaving its copy behind: While moving, hold down CTRL. To move an object horizontally or vertically: If you hold down SHIFT while moving an object, the object is forced to move vertically or horizontally relative its original location. Notes: Prior to moving a group of objects you should select them all. If the Informative Cursor check box in the Preferences dialog box (General tab) is selected, the new objects co-ordinates (relative to its original location) will be displayed.

How to resize objects (Draw mode)

In the Draw mode of the ChemSketch window, you can resize objects in the following way: 1. Select the object(s) you want to resize. Note that the selected object is surrounded with selection handles:

2. On the Editing toolbar, click Select/Move/Resize to activate the corresponding tool. 3. You can proceed in one of the following ways: 4. Point to any corner selection handle so that a two-way arrow appears, and then drag. The selected object will be resized proportionally in all directions relative to its opposite corner. If you hold down CTRL while dragging, the selected object will be resized relative to the objects center. If you hold down SHIFT while dragging, you can disable proportional resizing of the selected object and change its height and width independently. If you hold down SHIFT+CTRL while dragging, you can resize the selected object independently in height and width relative to its center. 5. Point to any side selection handle so that a two-way arrow appears, and then drag. The selected object will be resized only in height or width relative to its opposite side. If you hold down CTRL while dragging, the selected object will be resized relative to its center. If you hold down SHIFT while dragging, the selected object will be resized proportionally to 5%. If you hold down SHIFT+CTRL while dragging, you can resize the selected object proportionally to 5% relative to its center. 6. Release the mouse button when the object is of the desired size. Note:

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If the Informative Cursor check box in the Preferences dialog box (General tab) is selected, the percentage of resizing will be displayed by the cursor

How to rotate objects (Draw mode)

In the Draw mode of the ChemSketch window, you can rotate objects in the following way: 1. Select the object(s) you want to rotate. Note that the selected object is surrounded with selection handles:

2. On the Editing toolbar, click Select/Move/Rotate to activate the corresponding tool. 3. Point to any selection handle so that the rounded arrow appears instead of the cursor. 4. Drag the object clockwise or counter-clockwise. Accordingly, the selected object is rotated in the specified direction relative to its center. 5. Release the mouse button when the object is in the desired position. Notes: If the Informative Cursor check box in the Preferences dialog box (General tab) is selected, the angle of rotating will be displayed by the cursor. If you hold down SHIFT while dragging, the object will be rotated at the angle multiple to 15 regarding the X-axis.

Inserarea unui text (Draw mode)

1. n Drawing toolbar Text button pentru a alege tipul de Text : 2. Click pe spaiul unde vrei s inserezi textul apare text box -ul 3. Scrie textul 4. Edit the input text using the buttons on the Text toolbar. 5. Click outside the text box or right-click in the workspace to complete your work. Notes: You can change the width of the text box by dragging its borders. Once the text is in the workspace, you can use the Edit Text tool to change its font and paragraph attributes. You can also edit the text formatting by using the Objects Panel dialog box.

How to edit text (Draw mode)

To edit the text you have previously typed, follow the steps: 1. On the Editing toolbar, click Edit Text . Note that the Text toolbar appears. 2. Point to the text you want to edit so that it is surrounded with a rectangle. 3. Click the text. The box around it appears. 4. Edit the text using any tools from the Text toolbar. 5. Click outside the editing box to complete your task. Tip: You can also edit the text formatting by using the Objects Panel dialog box.

Cum s inserezi un tabel (Draw mode)

Drawing toolbar Table trage cursorul n spaiul de lucru Insert Table dialog box selecteaz numrul de coloane i rnduri OK -SAUClick n spaiul de lucru apare un tabel standard format din 2 coloane i 2 rnduri 3. Edit the table and insert objects into its cells. Notes: The default style for drawing tables, can be specified on the Table panel. As you drag in the workspace when inserting a table, you outline a box you can manipulate later. 1.

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To disable the Table tool, right-click in the workspace.

How to edit a table (Draw mode)

After you have inserted a table, you can edit it using: The mouse; The Table toolbar that is displayed on the Editing toolbar when a table or any of its elements is selected in the workspace; The Table Objects panel; or A combination of those. Below you can find the basic editing means: to change column and row size Ensure that the Table tool is active (click to enable it). Point to a column or row separator or to a crossing point of these so that the two-way arrow appears, and then drag in the required direction. to add columns or rows Ensure that the Table tool is active (click to enable it). Point to a top or bottom border of a column so that the thick black arrow appears, and then click to split the pointed column into two. To split a row, point to its outer border either from the left or from the right, and then click. Note that using this way, the column and rows are split at the point where the arrow as placed. -ORAdd a column/row to the right of/under the selected one. Ensure that the Table tool is disabled (right-click in the workspace if it is enabled). Select the required column/row by clicking, and then click Add Column or

Add Row on the Table toolbar. Note that using this way, you can insert the rows and/or columns of the size as that of the selected element.

Tip:
Similarly, using Delete Column and Delete Row , you can delete a column or row. to make columns/rows' width/height equal to a certain number Ensure that the Table tool is disabled (right-click in the workspace if it is enabled). Select a cell in each of two or more columns/rows that you want to equalize, and then click either of Equalize Width or Equalize

Height on the Table toolbar). In the Column Width/Row Height dialog box, type the appropriate number, and then click OK. to fit a table into several boxes You can represent a table as a set of boxes that contain parts of the table. If table rows do not fit into one box, they are moved to next box(es) intended for this table. Double-click anywhere in the table to display the Table Objects panel, and then, on the Box tab, under Rows, select Move to Next Box. To add a box or copy an empty box for the rest of the table, swap the contents of the boxes, use the corresponding buttons on the Table toolbar.

How to insert and remove objects from table cells (Draw mode)
After you have created a table, you can insert and remove objects into/from its cells: 1. To insert various objects into table cells: Drag the selected object(s) into a cell. The objects will be inserted as in is specified on the Table Objects Panel (Cell tab). -OR Select the object you want to insert into a cell, and then select the appropriate cell. On the Editing toolbar, click Group 2. To remove objects from the table: Click the cell from which you want to remove the contents to select it, and then drag the contents outside the table.

How to set a new default style for objects (Draw mode)

ACD/ChemSketch applies the default style attributes to all new objects. In the Draw mode, you can change the defaults either by setting other existing styles as the default or by changing the default style attributes on any of the Pen, Fill, Arrow, Font, Paragraph, and Table panels. Click here to display procedures how to:

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set an existing style as default From the Tools menu, choose Style Organizer Panel to display the Style Panel. From the list of styles, choose the desired style. Click Set Default. change the default style attributes From the Tools menu, choose the command(s) displaying the panel(s) corresponding to the attribute you want to change and to set as default. 2. Make the necessary changes to the panel(s) appeared, then close the panel(s) or click Apply to apply new defaults to the selected object(s). copy style attributes from a drawn object 1. From the Tools menu, choose the command(s) displaying the panel(s) that corresponds to the attribute you want to change. 1. 2. 3. 1. 2. On the panel, click Update From. The cursor becomes an arrow labeled From . 3. Click the object whose style attribute you want to copy and set as default. 4. Now apply the attributes to the desired objects by selecting them and clicking Apply or save as a style by clicking Save. The specified default style will be applied to all the objects drawn from this point on.

How to create a user-defined style (Draw mode)

A style is a set of certain attributes: pen, arrow, fill, font, paragraph. If you often use a particular set of attributes, you can make it easier to apply them to objects by saving them as a user-defined style.

To create a style based on the specific object:

1. Double-click the object on which you want to base a new style. 2. On the Objects Panel that appears, click Save As New Style. 3. In the Save User Style dialog box that appears, choose which of the selected object's attributes are to be included into the style. 4. Type a name for the style and click OK.

To create a style based on the current default style attributes:

1. If necessary, specify new default style attributes. 2. From the Tools menu, choose Style Organizer Panel. 3. On the panel that appears, click New. 4. In the Save User Style dialog box, select the attributes you want to be included in the new style. 5. Type a name for the style and click OK. Note: Your style will be added to the list of styles on the Style Panel.

How to search for a structure

ACD/ChemSketch allows you to search for a specific structure or structures in the files without opening them. 1. Draw a structure or structures that you want to find. If there are more than one structure drawn in the workspace, select the one(s) you require. 2. On the General toolbar, click Search for Structure to display the ACD/Search for Structure window. 3. In the Look In area, specify the folders to be searched through, choose the types of files to be searched and set file masks, if needed. 4. Click Options and, in the Search Options dialog box that appears, customize the search options if necessary. Click OK. 5. To start search, click Search. As the search proceeds, the files where the query structure is found are displayed in the Search Results area. You can stop the search process at any time by clicking Stop retaining the results obtained so far. 6. To view the structure found by your query, click in the list of found files. The structure is displayed in the Preview area. 7. To open the found structure either with ACD/ChemSketch or with any other corresponding application (depending on the option selected on the Open tab of the Search Options dialog box), click Load below the Preview area. 8. To save the search results, as well as the query structure and folder settings, click Save.

How to generate the structure from a name (ACD/Name to Structure)

ACD/ChemSketch allows you to generate a structure from a name both in Draw and Structure modes. You can use one of the following ways: generating from the dialog box 1. On the Tools menu, point to Generate, and then choose Structure from Name.

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2. In the ACD/Name to Structure dialog box that appears, type the name or choose the one in the Name box (in this box, the names for which the structures have been generated earlier are placed). 3. Click Options and, in the ACD/Name to Structure Options dialog box that appears, specify the required options for structure generation, and then click OK. 4. Click Run. The generated structure (if any) will be displayed on the Structure tab; in case several structures are generated for your query, each of them is displayed on a separate tab. generating from the ChemSketch window 1. Copy the needed name from any text editor and paste it into the ChemSketch window. Make sure that the text box containing the name is selected. 2. On the General toolbar, click Generate Structure from Name . If the structure is successfully generated without any warning messages, it is automatically pasted near the name, otherwise, the ACD/Name to Structure dialog box appears. As soon as the structure is successfully generated, click Copy and paste the structure in the workspace. Note that prior to pasting, you can flip the structure shadow by pressing the TAB key. Note: For the samples of allowed names, refer to the ACD/Name to Structure. General information topic.

Radical Labels buttons The Radical Labels buttons enable the set of tools allowing you to to replace atoms with different radical labels. If you click the bottom right triangle of the button , it will be expanded into more buttons:

Choose the desired radical label and click the atom to replace it with the label. Note:
If the Radical Label button is missing on the Atoms toolbar, click the bottom white triangle of the Pseudo Atom button , and then, on a set of tools that appears, click the desired button to display it.

Solid / Dotted Delocalization Curve buttons This set of buttons allows you to draw solid or dotted curves indicating the delocalized chemical bonds. Clicking the right bottom triangle of the button displays the following buttons:

To insert the delocalization curve, draw the structure or select the fragment (or structure) for which you want to insert a curve, and then click any of these buttons. The curve will automatically appear. Important:
To apply this option, the selected fragment should contain at least two bonds and no branchings. Otherwise the corresponding warning message will appear. Note that query, triple and quadruple bonds are not allowed in delocalization.

After you apply this option, the action center is displayed which is not visible while printing. You can place it wherever you need by dragging at the desired location. It is possible to drag an atom or bond in the selected fragment in the workspace. Any new bond can be drawn from the center by clicking and dragging. If necessary, you can change an atom in the selected fragment, the curve is not deleted at that. To delete the delocalization curve, select the action center by clicking it and press DELETE. The curve will be also removed if you change the bond type in the structure. The charges or radical particles present in the structure will be moved on the action center after you click any of these buttons ( ). Note that you can also set charge or radical particle on the action center manually; on the Atoms toolbar, click the required Charge/Radical Particles button, and then click the action center.

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Radical Particles tools To make one of these tools active, click the bottom right triangle of the Charge/Radical Particles button that is active by default. It will be expanded into more buttons. Three of them are described below.
Using the Radical tool the atom to: you can create radicals. The subsequent clicking the atom with this tool active changes , , .

monoradical, for example singlet biradical, for example triplet biradical, for example

Using the Positive Radical Ion tool you can create positive radical ions, for example this, click any atom with this tool active. Using the Negative Radical Ion tool you can create negative radical ions, for example this, click any atom with this tool active. Note:

. To do . To do

Right-clicking in the workspace with any of the aforementioned tools active switches between them.

Polymers button This button enables the Polymers tool allowing you to turn a structure or fragment into a polymer easily. Clicking this button displays the Polymer panel where you can specify the required options. The panel contains the following options: Option Index Description In this box, specify the index for your polymer (any number or letter). As you click Apply, it will appear at the lower right corner of the right bracket.

Connectivity In this box, select the way the units are connected in your polymer: head-to-tail, head-tohead, or either\unknown. The default se tting is head-to-tail so the upper right corner of the right bracket is empty, while head-tohead, or either\unknown types produce 'hh' and 'eu' respectively. Style Apply Select the way your polymer will look: in brackets [ ], in parenthesis ( ), or in braces { }. Click this button to apply the defined parameters to the selected polymer.

To draw a polymer:
1. Draw one or more structures you want to turn into a polymer. 2. On the Structure toolbar, click Polymers and, on the Polymer panel that appears, specify the required settings. 3. Select the area you want to turn into a polymer either by clicking or by dragging. Note that you can turn the entire structure or part of two structures into one polymer only by dragging.

As soon as the area is selected, the polymer appears in the workspace. Tip:
When drawing polymers, for your convenience only, hold down CTRL when clicking/dragging with the Draw Normal , Draw Continuous , or Draw Chains tools. Each of these combinations allows you to draw a bond at an angle of 180 to the existing bond rather than 120 (created when CTRL is not pressed); thus creating more customary-looking structures. To create end-open structures, replace the end atoms in a drawn polymer with empty atoms using the Pseudo atom tool.

To edit a drawn polymer: 21

Click again, and then click one of the brackets to select the polymer. Change your settings in the Polymer panel and click Apply.

How to expand formulae to structures (Structure mode)

There are two ways to expand a formula (i.e., represent it as a structure).

Using the Edit Atom Label tool:

1. On the Atoms toolbar, click Edit Atom Label to activate the corresponding tool 2. Click the atom you want to be replaced. This will display the Edit Label dialog box. 3. In the dialog box that appears, you can either type the label or choose the needed label from the Label box. (Note that you can find conventions for label expanding in the EXPAND.TXT file.) 4. Click Expand, and then right-click in the workspace to disable this tool.

Using the Expand Shorthand Formulae command:

1. Select the needed structural fragment or structure. 2. From the Tools menu, choose Expand Shorthand Formulae. Note: If no structure(s) or fragments are selected, this command affects all of the drawn structures on the current page. This command works only if a structure contains labels conforming to the conventions for label expanding.

Expand Shorthand Formulae command This command expands a label based on the shorthand formula inserted with the help of the Edit Atom Label tool . Select the label you want to expand and choose this command. If no structure(s) or fragments are selected, this command affects all of the drawn structures on the current page. The following symbols are acceptable by this tool:
'~' (tilde) - negative charge '+' (plus) - positive charge '-' (minus) - single bond (can be omitted) '=' (equal sign) - double bond '%' (percent) - triple bond '( )' (brackets) - embrace a group of atoms

You can find conventions for label expanding in the EXPAND.TXT file. The left column in this file contains notations supported by the Expand tool. It is not recommended to modify this file. Shortcut: Keyboard: CTRL+SHIFT+F Add Explicit Hydrogens command This command adds explicit hydrogens to the selected fragment or structure. If there is no selection in the working area, explicit hydrogens are added to all of the structures drawn on the current page. To remove explicit hydrogens, from the Tools menu, choose Remove Explicit Hydrogen. Note:
If you choose to optimize the structure with explicit hydrogens in 3D, you are asked whether to remove explicit hydrogens before 3D optimization. Even if you choose Yes, hydrogens may still appear in the 3D optimized structure if the Add Hydrogens option in the Preferences dialog box (Structure tab) is selected.

Shortcut: Keyboard: CTRL+SHIFT+Y Remove Explicit Hydrogens command This command hides explicit hydrogens from the selected fragment or structure. If no structure(s) or fragments are selected, explicit hydrogens will be removed from all of the drawn structures on the current page. To add explicit hydrogens to a structure or fragment, from the Tools menu, choose Add Explicit Hydrogens. Shortcut: Keyboard: CTRL+SHIFT+R Show Aromaticity command 22

This command transforms the conjugated double bonds into the delocalized double bonds in aromatic rings of the selected structure(s) or fragment(s) or, if no selection is made, in aromatic rings of all the structures on the current page. Note:
To remove the aromatic circles, from the Tools menu, choose Hide Aromaticity.

Shortcut: Keyboard: CTRL+SHIFT+A Reaction Arrow Labeling button This button enables the tool allowing you to insert labels that specify the appropriate reaction conditions. To insert reaction conditions, with this tool enabled, click the reaction arrow. In the Edit Reaction Conditions dialog box that appears, type your own comment or click several buttons from the conditions set on the right side of the dialog box. The dialog box contains the following options: Option Description Cuts the selected text and places it to the Clipboard. Copies the selection to the Clipboard. Inserts the contents of the Clipboard at the insertion point or, if a string is selected, replaces it. In this box, you can specify the appropriate font style. In this box, you can specify the size of the font. Formats the selected text with bold. Click this button again to cancel formatting with bold. Formats the selected text with italic. Click this button again to cancel formatting with italic. Underlines the selected text. Click it again to cancel underlining. Formats the selected text with superscript. The superscript button is automatically enabled when you type a formula in any of the panes. For example, atom charge is automatically turned into superscript. Formats the selected text with subscript. The subscript button is automatically enabled when you type a formula in any of the panes. For example, the atom number index is turned into subscript. Aligns the text left. Centers the text. Aligns the text right. Upper Pane Lower Pane In this pane, you can specify the conditions for the reaction; the conditions will be placed above the reaction arrow. Click in the lower pane and then type or select conditions specific for the reaction to place them below the reaction arrow. Inserts the h symbol (lighting) at the insertion point or, if a string is selected, replaces it. Inserts the symbol (heat applied) at the insertion point or, if a string is selected, replaces it. Inserts the t symbol at the insertion point or, if a string is selected, replaces it.

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Inserts the C symbol at the insertion point or, if a string is selected, replaces it. Inserts acid as your reaction condition at the insertion point or, if a string is selected, replaces it. Inserts base as your reaction condition at the insertion point or, if a string is selected, replaces it. Notes:
If a variable formatting is applied to the text currently selected in any of the panes, the corresponding formatting buttons acquire a so called indeterminate state . These buttons are still available. If you export the Reaction Conditions set through the Reaction Arrow Labeling tool into an .RXN file, the previously specified conditions will be lost.

Reaction Calculator button This button enables the tool allowing you to automatically calculate synthesis data for each reaction components. To calculate data, with this tool enabled, click the reaction arrow; the Reaction Calculator dialog box appears. It contains the Components table with the following columns: molecular formula and formula weight (these columns are filled in automatically), stoichiometric coefficient (K), quantity (n), concentration
(C), mass (m), volume (V), density (d), as well as yield of products (Yield).

Note:
To provide the automatic calculation of the reaction data, the data is divided into two types - independent and relative. You can edit the independent data only. The relative data is automatically calculated on the basis of the editable data and cannot be edited. To edit the reaction data, double-click the corresponding cell directly within the Components table, and then type the data value. After you press ENTER, all of the relative data is automatically calculated. (To provide the calculation of mass and quantity, you need to type the density value.)

Note that the Yield is always relative and its calculation is based on the component with the lowest amount. To calculate yield, double-click the cell corresponding to the product under m (mass) and type the proper value, then press ENTER. You will see that the yield is calculated and the "Based on" notation appears under Yield in the row corresponding to the reactant with the lowest amount. To display the summarized quantity of the reactants, select the Show Total check box under the Components table. Clicking OK closes the Reaction Calculator dialog box and pastes the filled in Components table in the ChemSketch page.
relaxeaz mouse-ul

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