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RMG-database v1.1.0

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@nickvandewiele nickvandewiele released this 23 Mar 17:18
· 1575 commits to master since this release
1.1.0
724c086

  • New scripts in the form of ipython notebooks:

    • convertKineticsLibraryToTrainingReactions
    • fitPolycyclicThermoGroupsFromThermoLibrary

  • 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

  • Update polycyclic groups in thermo database

  • 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.

  • 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.

  • Update reference for H_abstraction rule C/H3/Cs;O_rad/NonDeO entry

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