cheminfo / cheminfo/openchemlib-js

Not recognized molfile v3000

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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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No contributing guide indexed for this repository

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

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