ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Not recognising family since 3.12 update
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- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Describe the bug
The reaction [O]C(=C=O)C=O + C1CO1 <=> O=C=C(O)C=O + [CH]1CO1 was originally identified as an H Abstraction reaction in ARC 3.7
However, since moving to 3.12 and disconnecting from RMG - it is now not recognised with any family if one includes the XYZs in the species when creating an ARCReaction.
allow_nonisomorphic_2d: true
compute_thermo: false
job_types:
fine: true
freq: true
irc: false
opt: true
rotors: true
sp: true
opt_level:
method: wb97xd
basis: def2tzvp
freq_level:
method: wb97xd
basis: def2tzvp
scan_level:
method: wb97xd
basis: def2tzvp
sp_level:
method: DLPNO-CCSD(T)-F12
basis: cc-pVTZ-F12
auxiliary_basis: aug-cc-pVTZ/C cc-pVTZ-F12-CABS
project: rxn_10218
reactions:
- label: _O_C(=C=O)C=O + C1CO1 <=> O=C=C(O)C=O + _CH_1CO1
skip_nmd: true
species:
- label: _O_C(=C=O)C=O
smiles: '[O]C(=C=O)C=O'
- label: C1CO1
smiles: C1CO1
- label: O=C=C(O)C=O
smiles: O=C=C(O)C=O
- label: _CH_1CO1
smiles: '[CH]1CO1'
R1H
C1CO1
C 0.09620000 -0.66860000 0.44160000
C 0.03240000 -0.04470000 -0.86630000
O -0.15040000 0.67160000 0.38390000
H 1.11070000 -0.85450000 0.78800000
H -0.62170000 -1.32840000 0.92420000
H 0.96080000 0.17890000 -1.37800000
H -0.87000000 -0.11020000 -1.46390000
R2H
O=C[C-](O)C#[O+]
O -0.43500000 -1.52130000 -0.12000000
C -0.04380000 -0.25230000 0.01860000
C -0.02540000 0.28510000 1.25510000
O 0.02630000 0.73050000 2.30950000
C 0.33380000 0.62050000 -1.08760000
O 0.26190000 0.29560000 -2.24710000
H 0.69020000 1.62670000 -0.78840000
H -1.33680000 -1.54280000 -0.44860000
R2
O=[C]C(=O)C=O
O 0.29570000 1.77440000 -0.26520000
C 0.17750000 0.55090000 -0.06550000
C 1.31330000 -0.20160000 0.29380000
O 2.28190000 -0.72480000 0.57870000
C -1.05990000 -0.26830000 -0.15870000
O -1.05780000 -1.45280000 0.05740000
H -1.96320000 0.30070000 -0.43910000
R1
[CH]1CO1
C 0.82440000 -0.23630000 -0.27650000
C -0.57340000 0.04920000 -0.06040000
O 0.26950000 -0.66510000 0.88320000
H 1.70870000 0.39350000 -0.29280000
H -0.90430000 1.02050000 0.29510000
H -1.32490000 -0.56180000 -0.54860000
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reproducing ARCReaction creation with the provided YAML, species, XYZ data, and reaction, then compare family recognition between ARC 3.7 and 3.12. The fix is complete when this reaction is recognized as an H Abstraction family while the species include their XYZs.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 52/100