cheminfo / cheminfo/openchemlib-js
Not recognized molfile v3000
- Dominant language
- Java
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Description
If the molfile v3000 contains some SGroup (in this case label=CN), OCL seems not able to load the file.
I did a commit with an example https://github.com/cheminfo/openchemlib-js/commit/b224f876b4d1b9c32f4b157098c00d75b6dc0a17
```
openchemlib-js [main●] % node examples/v3000/load.js
molecule 0
moleculeNoSGroup 3
moleculeV2000 3
```
It is expected to give 3 times '3' and the first 'molecule' has '0' atoms.
@targos are you able to test with the last version ?
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Research direction
Start with the reproduction in examples/v3000/load.js and the example file introduced by commit b224f876b4d1b9c32f4b157098c00d75b6dc0a17. Run it to confirm that the SGroup-containing v3000 molfile reports zero atoms while the other two cases report three; done means all three cases report three atoms.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- javascript, node.js
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100