Cyclic database improvements #92
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connie
commented
Feb 28, 2016
connie
commented
- Prevent benzyl radicals from reacting in diels alder reaction family.
- Add a series of new polycyclic thermo group corrections derived from Aaron and Shamel's libraries
- Add aromatic and benzene ring groups with zero value to complement Cb bond corrections
- Give ranks to generic nodes (rank = 10 indicating very bad estimate) and aromatic nodes (rank = 1 so that RMG prioritizes it) so that they can be sorted in the thermo estimation algorithm in RMG-Py
- Training reactions from Aaron and shamel's libraries
This allows the aromatic bonds to have a ring correction of zero that doesn't match the generic ring group and has a match depth similar to that of other rings. Is also better for debugging and less alarming when looking at the thermo comments from group additivity.
Assign a rank of 10 to the topmost generic node, because it usually indicates a very poor estimate. Assign rank of 1 to the aromatic nodes in 'ring' groups, that way RMG selects the aromatic estimate rather than the others.
connie
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