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FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
18 stars 3 forks source link

Issue 36 query bonds import #63

Closed JonasSchaub closed 4 months ago

JonasSchaub commented 4 months ago

Fixed the import without adding implicit hydrogen atoms and revised the exception handling of the import routines

JonasSchaub commented 4 months ago

Reference issue #36

JonasSchaub commented 4 months ago

@FelixBaensch please check whether this corresponds with your expectations now.

FelixBaensch commented 4 months ago

This cannot meet my expectations, as the MDLV3000 reader does not support bondtypes > 4: https://github.com/cdk/cdk/issues/1061

But I will have a look

JonasSchaub commented 4 months ago

Please try MDLV2000 exclusively, then :D

FelixBaensch commented 4 months ago

Added comment in #36

sonarcloud[bot] commented 4 months ago

Quality Gate Passed Quality Gate passed

Issues
0 New issues
1 Accepted issue

Measures
0 Security Hotspots
No data about Coverage
0.0% Duplication on New Code

See analysis details on SonarCloud