Change Notes
- The Web3 Unique Representation of Carbohydrate Structures (WURCS) has been added as a fourth fragmentation method (via its MolWURCS implementation), which can be used for detecting and extracting carbohydrate structures/fragments according to the WURCS rule set.
- The SMILES import routines have been improved, especially for structures containing aromatic N-heterocycles.
- (internal: improvements of the GH Actions deployment workflows)
What's Changed (auto-generated release notes)
- Change macOS version in deployment workflow by @JonasSchaub in #199
- fix: DynamicSMILESFileReader now parses SMILES codes using the ChemUtil method by @JonasSchaub in #200
- feat: Adding MolWURCS as a new fragmentation method for glycoside extraction by @JonasSchaub in #202
- feat: adds routine for fixing molecules that cannot be kekulized because an aromatic N is missing a hydrogen atom; empty molecules are no longer imported by @JonasSchaub in #204
- Finalisation of MolWURCS integration by @JonasSchaub in #205
- Several fixes of deployment GH workflows by @JonasSchaub in #207
- Preparations for MORTAR v1.6 by @JonasSchaub in #208
- MORTAR v1.6 by @JonasSchaub in #209
Full Changelog: v1.5.0...v1.6.0
Contributors
JonasSchaub