Unimol kinetics part2 #166
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…end archetype This also reduces the total number of groups and makes it more flexible to add more groups.
…tion *4/*5 depending on which version was a label reserved for backbones that now should not be in any end groups after commit
-too specific backbone groups changed -some backbone groups renamed
-Removed extraneous labels -Removed all _D and _T backbone forms that restricted the doublebond_intra end group -Suitably generalized the other backbone forms so that they matched the end groups
the tree is now broken up from one tree for R1=R2-O-R4 into trees for R1, R2 and R4 respectively (with an additional one level backbone tree), the rules have been sorted into the new tree structure
This attribute states the most inward atom labels that overlaps between the end groups and backbones. It is useful for helping to separate the backbone from the end group for unit-testing.
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Unimolecular Group formatting changes and testing.
A new test requires that end group labels are consistent throughout each end group tree, that the backbone has all labels present in the end groups and labels indicating the shortest path between end groups, and that each end group subgraph in each entry in the backbone tree is the top level of the corresponding end group tree.
Specifically exempts Diels_alder_addition family from these requirements because of its strange structure (to be fixed later)
Groups were adapted to meet these requirements and pass all database tests. Part2 includes the problematic families that need more thorough review of the RMG-tests.