Update of ErtlFunctionalGroupsFinder v1.2 to v1.3 #42
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…plementing the functionality, WIP
…processing completely;
Updated EFGF to v1.3 and make adjustments in fragmenter class
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Solves #32 |
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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