RMG-database v1.1.0
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New scripts in the form of ipython notebooks:
convertKineticsLibraryToTrainingReactions
fitPolycyclicThermoGroupsFromThermoLibrary
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Training reactions for reaction families
Intra_R_Add_Exocyclic
Intra_R_Add_Endocyclic
R_Addition_MultipleBond
intra_H_migration
H_shift_cyclopentadiene
R_Recombination
derived from kinetics libraries
naphthalene_H
vinylCPD_H
C10H11
C3
Fulvene_H
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Update polycyclic groups in thermo database
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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.
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Add Aromatic and Benzene groups to ring thermo groups with zero value to differentiate from non-aromatic monocyclics matching the generic
Ring
group. -
Diels_alder_addition: ban the benzyl radical isomers from reacting.
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Update reference for
H_abstraction
ruleC/H3/Cs;O_rad/NonDeO
entry