ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Specifying both SMILES and xyz for HNO2 results in a wrong Molecule
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Running a species defined as:
species:
- label: HNO2
smiles: '[O-][NH+]=O'
multiplicity: 1
xyz: |
O -1.01386486 -0.68945953 0.00479924
N -0.00259331 0.01680748 0.00034704
O 1.17442937 -0.35117532 -0.02628640
H -0.15797121 1.02382738 0.02114012
results in a wrong Molecule object representation:
Considering species: HNO2
<Molecule "[O]N[O]">
with invalid adj list:
1 O u0 p2 c0 {3,S}
2 O u0 p2 c0 {3,S}
3 N u0 p1 c0 {1,S} {2,S} {4,S}
4 H u0 p0 c0 {3,S}
This causes ARC to identify H_Abstraction reactions from HNO2 as Disprop.
The bypass for now is to not use the xyz when defining the species, but the perception issue should be looked at.
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
Reproduce the HNO2 species definition with both the SMILES and xyz shown in the issue, then inspect the molecule perception path that produces the displayed representation and adjacency list. Done means the resulting Molecule preserves the intended structure and ARC no longer identifies the corresponding H-abstraction reaction as Disprop.
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
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100