ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
self.mol_from_xyz is None
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- Dominant language
- Python
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- 51
- Forks
- 25
- Avg merge
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- Merged PRs (30d)
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Description
self.mol_from_xyz is None for certain xyz.
Example: smile = CN[CH]c1ccccc1
xyz:
N 2.32397400 -0.37071000 0.05181600
C 3.69770300 0.04615800 -0.17159700
C -0.06407100 0.26034800 0.05446700
C 1.31495400 0.56397900 0.10172300
C -1.02031200 1.31529800 0.08296600
C -0.57124100 -1.06787500 -0.02897900
C -2.37619400 1.05920800 0.01429000
C -2.85272500 -0.25556300 -0.08271800
C -1.93443600 -1.30859800 -0.09906600
H 4.36668600 -0.79830800 0.00251100
H 3.96008400 0.83096500 0.54189900
H 3.87534700 0.43142200 -1.18618800
H 2.07908800 -1.25655500 -0.36716800
H 1.63554500 1.58877900 0.24552000
H -0.66693200 2.33923800 0.15352300
H -3.07748200 1.88673800 0.03538900
H -3.91667800 -0.45271600 -0.13706000
H -2.29038900 -2.33193300 -0.15889800
H 0.10769900 -1.91377400 -0.00893900
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 locating the code that populates self.mol_from_xyz and reproduce the issue with the SMILES and XYZ example in this report. Trace why this input produces None, then verify that the example is handled as a molecule and add or run a regression check if the repository provides one.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100