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Use rdkit from Rust to fragment SMILES#188

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prehner wants to merge 2 commits into
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fragmentation
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Use rdkit from Rust to fragment SMILES#188
prehner wants to merge 2 commits into
mainfrom
fragmentation

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@prehner

@prehner prehner commented Sep 15, 2023

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Still rather experimental implementation of fragmentation in FeOs. Works with calling the Python API of rdkit and is therefore only available in the Python interface. Some open questions:

  • should this be implemented directly on the level of PcSaftParameters or rather for ChemicalRecord?
  • How to store parameters (hard-coded?, passed as argument?). Somewhat obsolete if we generate ChemicalRecords first.
  • How to maintain extensibility to further developments (GC-kij, Vector-GC) that would not work seemlessly with ChemicalRecords

@prehner prehner closed this Oct 15, 2023
@prehner
prehner deleted the fragmentation branch October 15, 2023 13:45
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