Mac-friendly implementation/instructions?

[Dale Cameron]

Hi Kevin,

Great work by the way.  I've successfully been using your tools for tracking a couple CROs and I'm very happy with the current functionality although I look forward to more features and I continue to hope for the bug fixes in the underlying packages to handle my previous issues (chirality, overlapping atoms) which are out of your control.

Having said that, I have a collaborator that is using Excel on her Mac and as you might expect the LICSS stuff is not working for her.  Is there a way to make LICSS mac-friendly?  

Thanks,

Dale

[Kevin Lawson]

Hi Dale

 

Thanks for the comments.  I have an early version of LICSSv2.3 which I will put up on the project site soon for people to play with.  Not much new functionality at the moment except the ability to display multiple columns of structures for Smiles strings.  However, nearly all the batch processes which operate per compound (SSS, Sim searching, Name to Smiles etc) have been entirely rewritten to make use of the direct Excel-Java inteface.  This considerably speeds up SSS with fingerprints for example and means large files of Smiles strings don't need to be exchanged with the Java engine.  If there's any particular new functionality you would be interested in please post for future consideration

 

The Mac version has been raised before and it's not simple I'm afraid.  Although Mac Excel supports VBA, we have already shown that the way LICSS VBA works in Excel for Windows would need some rethinking/recoding for the Mac.  More seriously, The Java-Excel interface (through JACE proxying of Java jar files as C++ dll files) is currently entirely Windows specific and I am not aware that anyone has yet ported JACE to the Mac (though it should be possible).  Bottom line is that porting to the Mac environment would take a considerable amount of work from  someone with appropriate knowledge (not me!).  I am very happy to explain the details of the Windows implementation/collaborate if you or anyone else knows someone who would like to take on this project....

 

One thing I haven't really stressed before is that the Java-Windows inteface components work with any Windows program with appropriate support for Windows dlls.  Thus we have shown that you can add Chemistry to Access databases (for example) with essentially the same code and I have produced stand-alone Windows executables (using VB) which do tasks like popping up a sketch window and generating Smiles from the user-drawn sketch.  In keeping with the Open source nature of the LICSS project, I have been wondering if anyone would be interested in an Open Office version of LICSS? - I have only had a brief look at the documentation but it looks do-able.

 

Best wishes

 

Kevin