FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
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Update of ErtlFunctionalGroupsFinder v1.2 to v1.3 #42

Closed JonasSchaub closed 6 months ago

JonasSchaub commented 6 months ago

Biggest update in EFGF was the lifting of the very strict input restrictions (by default). Here in MORTAR, I also disabled them by default but implemented a new option in the EFGFFragmenter to turn them on if needed. But I have disabled all the weird preprocessing (e.g. charge neutralisation). If the input restrictions are turned on, molecules containing metal, metalloid, pseudo, or charged atoms or consisting of multiple unconnected parts are simply filtered and not fragmented.

See EFGF release notes for more details: https://github.com/JonasSchaub/ErtlFunctionalGroupsFinder/releases/tag/V1.3.0.0

sonarcloud[bot] commented 6 months ago

Quality Gate Passed Quality Gate passed

Issues
2 New issues

Measures
0 Security Hotspots
No data about Coverage
2.7% Duplication on New Code

See analysis details on SonarCloud

JonasSchaub commented 6 months ago

Solves #32