InChI not working easily on Linux / Mac / etc.

[rwest]

From Seyed, in issue #12

2) In general, generating InChIs on Linux (through RMG) does not happen. It would be nice if Windows, Linux, Mac users could all enjoy the InChI.

Could we make it easier to get InChI up and running on all OS's? Perhaps distribute a version of it that is known to work? (are there license issues?)

[gmagoon]

I'm not sure about the details of Seyed's issue, but I was having issues in Windows with InChI v. 1.02beta (the version that I prefer to use), which were addressed with this change on the "gregs" branch: f652decc547d0a5107435d9bc4ca64d11a9bbe7c .

[mrharper]

I've got InChI v.1.01 working on Windows and Linux.(going from .mol --> InChI and InChI --> .mol). I'll try it out with v 1.02beta soon.

[mrharper]

The .mol --> InChI works on Windows and Linux with the cInChI-1 executable (v. 1.02beta). However, the InChI --> .mol function does not appear to work (on either OS).

[rwest]

Perhaps see http://github.com/gmagoon/RMG-Java/commit/f652decc547d0a5107435d9bc4ca64d11a9bbe7c

[mrharper]

I've committed another change, where I've taken Greg's fix for InChI --> .mol using v. 1.02-beta (on Windows). This resolves the problem on Windows, but not on Linux.

In summary: (a) .mol --> InChI Windows: works for both 1.01 and 1.02beta Linux: works for both 1.01 and 1.02beta (b) InChI --> .mol Windows: works for both 1.01 and 1.02beta (thanks Greg!) Linux: works for 1.01 only

Remaining questions: 1) Does the InChIKey generation still work on Windows/Linux for 1.02beta 2) Does all of the above (.mol --> InChI, InChI --> .mol, InChIKey) work on Mac (for 1.01, 1.02beta)?

[rwest]

All that remains to do is check the documentation and makefiles, which I will do.