Michael Harper

If @rwest is correct about each of the reactions involving CH3 or OH, the problem could be: For the H_Abstraction rxn family, RMG checks if any of the species is...

I misspoke before. RMG no longer has the rule of "if this is an H_abstraction reaction and one of the species is a biradical, make it the reactants" RMG will...

Someone (RHW or JWA?) added documentation on this new feature as well. I am adding the "3.4 or later" and "feature" labels to this issue (relating to the "AdditionalReactionSystems" option...

The NPE corresponds to a PDepReaction's pDepRate variable. If running a minimal RMG job with the following species in the input file, with WriteRestart turned on, the NPE is encountered:...

Here is the commit relating to the discussion in the previous comment: https://github.com/GreenGroup/RMG-Java/commit/ad7beb611a24232ce4332f93d35b72d16a6bc529 MRH will now label it "3.4 or later" and move to the bottom of the priority list.

I've pushed something that resolves some of these issues: http://github.com/mrharper/RMG-Java/commit/a29053367423b0fac4dfd5314e231328deaf0663 This issue is not resolved (which is why it's not on my master branch). I think this is a relatively...

This issue has been added to the "Known Issues" portion of the RMG documentation: https://github.com/GreenGroup/RMG-Java/commit/9ca91294e0a7cf7422eb14720757687230e42150 MRH is adding the "3.4 or later" tag to this issue.

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.

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).

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:...