Latest version of LICSS - v3.3

[Kevin Lawson]

Hi All

I have just released a new version of LICSS (3.3.0). Main change from the 3.2 series is the use of the latest version of CDK to render structures. Thanks very much to John May for providing the necessary changes. There are no other substantive changes from 3.2.2, although 3.2.2 itself had substantial improvements over previous versions particularly for structure enumeration.

The installer for 3.3 should automatically uninstall the 3.2 addin from Excel and install the new 3.3 addin. You can check this has worked with File-Options-Addins-Manage Addins-Go and make sure the box for 3.3 is checked and for 3.2 unchecked. Make sure that Excel is closed before running the installer.

All feedback welcome.

Best wishes

Kevin

[James]

Dear Kevin,

I'm new to LICSS, and just started to use this program. LICSS 3.3 is installed, Control - E hit to enable the worksheet.

I tried to convert CAS numbers as well as chemical names to SMILES (tried both OPSIN and CIR). I got a message of "Names to Smiles conversion successful", however, no SMILES strings appear in the SMILES column or a separate column nearby. Tried this several time and got the same result.

I'm using it on a Win XP laptop with Excel 2003.

Any help will be greatly appreciated.

[James]

I'm posting the paragraph from the LICSS ver 3,3 help manual regarding Name to SMLIES conversion below:

Name to Smiles Conversion This program converts chemical names or identifiers to Smiles strings. On selecting this option you will be prompted for which names you want a conversion (default is current selection). A second prompt will ask you to choose between OPSIN or CIR for conversion. OPSIN is designed primarily for IUPAC names (which should exactly follow IUPAC rules including all spelling/capitalisation). CIR is a web service which will convert a variety of formats (including CAS numbers) to Smiles. This option will only work for compounds with entries in the CIR database. Note also that internet access is required for this to work. Output Smiles strings are put in the Smiles column (if it exists) or (if not) the column to the right of the source names. If you are using the CIR service and you need a proxy for internet access this should be entered as a LICSS Default (with : using proxy_address:proxy_port” as the “Proxy value.

I have also tried Control-Shift-D and placed a value for Proxy for Internet Access of proxy_address:proxy_port, or proxy_port. Got the same result (no SMILES although get a message stating the conversion as successful.

James

[James]

I tested with CAS# 14268-66-7 on CIR website and got its SMILES. However, with LICSS 3.3 on my laptop, no SMILES string appeared in the SMILES column or in the column to the right of the CAS#, although I got a "conversion successful" notification message. Not sure what I did wrong.

[James]

It seems that somehow my workbook/worksheet is not fully enabled, as some other functions that I tried didn't work either, for example selecting a SMILE cell doesn't show any structure (nothing happens), and import of SDF failed ("critical error during SDF file import") also. Don't know why, I think I tried to follow the LICSS 3.3 Help manual carefully to try to enable my workbook/worksheet (Ctrl-E, Ctrl-Shift-M, etc).

[Kevin Lawson]

Hi James

Sorry you have been having problems. If you would like to send me your workbook (to: klaws...@gmail.com) I will have a look at it and see whether there is a problem with the actual workbook or with your particular setup.

Best wishes

Kevin

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[Kevin Lawson]

Hi James

Thanks for the files. You did everything OK with the LICSS setup of the excel file and, indeed, it works for me fine for me in terms of structure display etc. The problem you have is that LICSS didn't initialise correctly as stated by the error message you got when you initially selected <Ctrl-Shift-M>. The message was that the appropriate version of Java could not be found. The overwhelmingly common reason for this is that you are using 32bit Excel but only have 64bit Java installed or that you are using 64bit Excel but only have 32bit Java installed. Start by checking which Java version you have installed. Look in C:\Program Files and see if there is a Java sub-directory. If there is you have 64bit Java installed. Similarly, check C:\Program Files (x86) and look for the Java sub-directory; if it's there you have 32bit Java installed. Then, assuming that one of these versions is missing, install it from: https://java.com/en/download/manual.jsp (you can safely have both 32 and 64bit Java versions installed). Once you have the correct versions of Java installed, close (if necessary)  Excel and re-open your file: it should now initialise without error and structure display etc should work.

This should fix your main problem. However, when I tried the CAS to Smiles conversion I got an error from the NCI web site. Apparently, they have moved their structure conversion program and I will need to fix this in LICSS to reflect the new location. I will let you know when I have done this. Incidentally, you will need to remove the values you have put for a proxy within defaults - just installing the new version when ready should do this for you...

Best wishes

Kevin

On Sun, May 7, 2017 at 2:21 PM, Jing Wu <jing....@gmail.com> wrote:

Dear Kevin,

Here are the files attached.

Thanks a lot!

James

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[Kevin Lawson]

Hi James

Now put a new installer up for LICSS (3.3.1) which points at the new https web address of the NIH server. With Excel closed, reinstall this and, assuming you have fixed the Java problem I previously wrote about, all should be OK.

Please let me know how you get on

Best wishes

Kevin