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Potential Updates for a future version #2

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@Kdevos12
  • Adding skills for the QM/MM model is mandatory. We already have a DFT skill which allows for competence on simulation task with medium sampling. QM/MM might be a good addition for final parts of pipelines.
  • A documentation to BioTransformer 3.0 and othrs fast running rules-based ( ProTox too?) might be a great addon to faciliate prodrugs related workflows
  • promoiety data
  • Usage of external KG/External sourcing ( especially for open data seeking ) skills (?)

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