Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Tree fitting for several rxn families #485

Open
wants to merge 188 commits into
base: master
Choose a base branch
from
Open

Conversation

yunsiechung
Copy link
Contributor

@yunsiechung yunsiechung commented Jun 7, 2021

The trees for the following reaction families are fitted using Matt's code:

  • HO2_Elimination_from_PeroxyRadical
  • 1+2_Cycloaddition
  • 1,2-Birad_to_alkene
  • 1,2_Insertion_CO
  • 1,2_Insertion_carbene (this family will be affected by Halogen Kinetics, so only groups.py and rules.py files have been added)
  • 1,2_shiftC

@yunsiechung yunsiechung requested a review from mjohnson541 June 7, 2021 16:21
@yunsiechung yunsiechung force-pushed the tree_fitting_yunsie branch 2 times, most recently from 116587a to 083cbfe Compare June 21, 2021 16:40
@yunsiechung yunsiechung changed the title Tree fitting for 3 rxn families Tree fitting for several rxn families Jul 19, 2021
@yunsiechung yunsiechung force-pushed the tree_fitting_yunsie branch from 083cbfe to bccb8e6 Compare July 19, 2021 16:29
…le` to halogens folder in recommended families
regenerated F Abstraction groups and rules with autotst training data
removed imported reactions from literature mechanisms, and added training data from autotst calculations, then regenerated the tree and rules
xiaoruiDong and others added 29 commits March 28, 2022 16:33
…_co_disproportionation

Tree training co disproportionation
This library contains species participating in reactions relevant to heavy oil pyrolysis mechanisms
This value was previously estimated using group additivity. Now it is calculated with TST after doing conformer search and 1D rotor scans
Refit Intra R Add Endo/Exocyclic Rate Rules
Add the missing reactant and product number in the intra_R_Add families
This family will be affected by Halogen Kinetics, so only groups.py and
rules.py files have been added.
@yunsiechung yunsiechung force-pushed the tree_fitting_yunsie branch from bccb8e6 to 27a1213 Compare May 9, 2022 17:36
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.