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cheminfo / openchemlib-js

JavaScript port of OpenChemLib
https://cheminfo.github.io/openchemlib-js/index.html
BSD 3-Clause "New" or "Revised" License
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Not recognized molfile v3000 #140

Open lpatiny opened 1 year ago

lpatiny commented 1 year ago

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 ?

targos commented 1 year ago

PR to update to the latest version: https://github.com/cheminfo/openchemlib-js/pull/141

Output is the same.