Installation of the ACD/Labs Online Add-in to ChemDraw and ISIS/Draw

Transcription

1 Installation of the ACD/Labs Online Add-in to ChemDraw and ISIS/Draw Version 8.0 Robin Martin and David Fung Advanced Chemistry Development, Inc. Toronto, ON, Canada Introduction ACD/Labs Online (I-Lab) is an Internet-based service for instant access to chemical databases and property predictions programs. The accessibility of ACD/Labs Online through the internet has made it an important tool for scientists and students both in commercial and academic settings. One of the great advantages of ACD/Labs Online is its ability to communicate with several different structure drawing programs. These programs include ACD/ChemSketch, CambridgeSoft ChemDraw, and MDL ISIS/Draw. The popularity and power of ACD/ChemSketch is beyond that of many of the competing software packages. In fact, the number of downloads for ACD/ChemSketch 5.0 Freeware surpassed 350,000 users from all countries in the world. Many scientists supplement their chemical structure drawing using ChemDraw and ISIS/Draw. ACD/Labs offers the capabilities and flexibility of ACD/Labs Online by providing an ACD/Labs Online add-in available for ChemDraw and ISIS/Draw users. This technical note describes how to install the add-in to allow ChemDraw and ISIS/Draw to pass structures to ACD/Labs Online.

2 Registering for Access to ACD/Labs Online 1. Go to the ACD/Labs Online site: Click Register at I-Lab in the left panel. 2. Select the I am not registered yet option and then click Proceed. 3. The License Agreement will show. Click Agree if you agree with the terms, otherwise click Not Agree. 4. Enter the relevant information in the Registration Form and then click OK. 2

3 5. The I-Lab Autoresponder will automatically send you an . This will contain your login name and activation key. 6. In the left panel, click Activate I-Lab Account. 7. Enter the login name and activation key from your . Click Activate Account. 8. You will be notified that your account registration was successful. Once your account is active, you no longer need the activation key. You can enter I-Lab using the login name and password that you chose during the registration process. 3

4 Registering for Demo Access to ACD/Labs Online 1. ACD/Labs Online can also be accessed free of charge for a 2 week trial period. If you wish to request this trial of ACD/Labs Online, click Request Demo Key in the left panel. 4

5 2. You will be notified that your account registration was successful. The I-Lab Autoresponder will automatically send you an containing the demo access key. 3. Click Register Demo Access in the left panel. Select the I am a registered I-Lab user option. Click Proceed to continue. 5

6 4. Enter the login name, password, and demo access key from your . Technical Note 5. You will be notified that your account registration was successful. 6. To login to the I-Lab site, click LOGIN in the left panel. 6

7 Using the I-Lab ChemDraw Extension Version 8.0 Setup and Login 1. During the setup process for ACD/Labs software, make sure that you install the ACD/I- Lab Add-in for ChemDraw. If you are not sure how to do this, please refer to the ACD/Labs Installation Guide. 2. The ACD/Labs Online (I-Lab) functionality is accessible from the Extensions menu in ChemDraw. On the Extensions menu, point to ACD/I-Lab, and then choose Call I-Lab Menu. 7

8 3. This will open a pop-up menu with the items Login and Options. Technical Note 4. Select Options to open the I-Lab Options dialog box. 5. Click on the Server tab to set up the Server URL and fill in the Server authentication information (i.e., your I-Lab account User ID and password). The server URL can point to the public server at or to an internal I-Lab server. 8

9 6. If your computer is behind a firewall and needs to use a proxy server to access the internet, then click on the Proxy tab and fill in the information as required. 7. Click on the Session tab to customize options for how certain tasks are performed when logged into I-Lab. 9

10 8. To log into I-Lab, on the Extensions menu, point to ACD/I-Lab, point to Call I-Lab Menu, and then choose Login. If you are able to login successfully, you will then see the Welcome Dialog box (provided you have checked the Show Welcome Dialog option in the Session options as indicated in step 6 above). 9. Once logged in, the Call-I-Lab menu will now contain more items. 10

11 10. Selecting the NMR option will show the prediction and database searching modules available for calculation. 11. Selecting the Naming option will show the prediction modules available for calculation. 12. Selecting the Phys.-Chem. Properties option will show the prediction and database searching modules available for calculation. 11

12 Performing a Calculation This example will demonstrate calculating an IUPAC name. 1. If you are not already logged into I-Lab, login as described in step 7 in the previous section. 2. You must have a structure drawn and selected in the ChemDraw window before selecting the IUPAC Name calculation. You will receive a warning message if you have not drawn a structure. 3. On the I-Lab menu, point to Naming, and then choose IUPAC Name. 4. The ACD/IUPAC Name v8.0 (preference) dialog box will appear. This dialog box allows you to customize the settings for how the IUPAC Name prediction will handle various structure attributes and output naming options. The Transaction Charge indicated at the top of the dialog box will let you know how much your account will be charged for the calculation when using the commercial ACD/I-Lab. Once IUPAC Naming preferences are set, click OK to start the calculation. 12

13 5. After the calculation has completed, the Result dialog box will appear. The time required will depend different factors including the complexity of the calculation, quality of internet connection and network traffic, etc. Calculation results will typically appear within a few seconds. 6. The Result dialog box shows the successful calculation. The IUPAC Name can be copied to the clipboard and pasted into the ChemDraw window (from the Edit menu, choose Paste) or into any other word processor or spreadsheet program as desired. 13

14 7. When you are finished with I-Lab calculations, logout from I-Lab with the Logout menu item. 14

15 I-Lab Add-in for ISIS/Draw Version 8.0 Setup and Login 1. To install the ACD/I-Lab Add-in module, make sure that ACD/Labs 8.0 software is installed on your computer 2. In the ISIS/Draw window, from the Options menu, choose Add-in Manager. 3. The Add-in Manager dialog box will appear. Click on the Installation tab. 4. Click Install an Add-in and browse to the ACD/I-Lab add-in file. The location of this file should be <ACD8SOFT>\ISIS\DRAW\ACD_DILB.INF. 15

16 5. When the installation of the ACD/I-Labs add-in is complete, a dialog box will appear. Click OK. 6. The Add-ins tab will show that the ACD/I-Lab Add-in for ISIS/Draw is installed. Click Close to close the Add-in Manager. 7. The ACD/I-Lab functionality is accessible from the Object menu in ISIS/Draw. On the Object menu, point to ACD/I-Lab, and then choose Call I-Lab Menu. 16

17 8. This will open a pop-up menu with the items Login and Options. 9. The procedure to setup and login to the I-Lab server is identical to that described in the ChemDraw Setup and Login section. 17

18 Performing a Calculation This example will demonstrate performing a 1 H NMR prediction. 1. If you are not already logged into I-Lab, login as described in the previous sections. 2. You must have a structure drawn and selected in the ISIS/Draw window before selecting the 1 H NMR prediction. You will receive a warning message if you have not drawn a structure 3. On the I-Lab menu, point to NMR, and then choose HNMR Predictor. 4. The ACD/HNMR Predictor v8.0 (preference) dialog box will appear. This dialog box allows you to set the spectrum frequency for the prediction and to make use of training databases (internal I-Lab installations only). The Transaction Charge indicated at the top of the dialog box will let you know how much your account will be charged for the calculation when using the commercial ACD/I-Lab. Once the HNMR Predictor preferences are set, click OK to start the calculation. 18

19 5. After the calculation has completed, the Result dialog box will appear. The time required will depend on several factors including the complexity of the calculation, and internet connection or network traffic, etc. Calculation results will typically appear within a few seconds. 6. The Results dialog box will indicate a successful prediction. For HNMR (and CNMR) you can choose to View the result immediately or Save the resulting spectrum. Viewing will require the ACD/HNMR Viewer application (ACD/CNMR Viewer for CNMR spectra). If this application is installed on your system, then the spectrum will open and load in the HNMR Viewer. Otherwise you can save the resulting.hsp (.CSP for CNMR) file to open in the HNMR Viewer for later viewing. 19

20 7. If you are finished with I-Lab calculations, then logout from I-Lab with the Logout menu item. Conclusion ACD/Labs Online (I-Lab) can be accessed through common structure drawing programs including ACD/ChemSketch, CambridgeSoft ChemDraw, and MDL ISIS/Draw. This technical note provided details on how to access ACD/Labs Online through ChemDraw and ISIS/Draw. These technical details and instructions will allow users of ChemDraw and ISIS/Draw the benefits and power of ACD/Labs Online while still working with a structure drawing program that they feel comfortable using. 20