ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Specifying both SMILES and xyz for HNO2 results in a wrong Molecule

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Type: Bug
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.

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  3. Fork the repository and make your change on a branch.
  4. 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

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