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Serialisation of Molecule representation #12

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richardjgowers opened this issue Jan 24, 2022 · 2 comments · Fixed by #63
Closed

Serialisation of Molecule representation #12

richardjgowers opened this issue Jan 24, 2022 · 2 comments · Fixed by #63
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@richardjgowers
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@dwhswenson
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There's no Molecule in current code; no issue to create one. There's been some discussion about perhaps combining Molecule and AlchemicalMolecule, which would make this redundant with #13. This is currently waiting on resolution of those issues.

@richardjgowers
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So we're not implementing Molecule, this is either rdkit ROMol or OFF tk Molecule. This issue is making sure that for each/either of those we have a foolproof way of bouncing losslessly off disk/string.

@dwhswenson dwhswenson mentioned this issue Jan 27, 2022
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@richardjgowers richardjgowers modified the milestone: Lomap recreation Feb 4, 2022
@dwhswenson dwhswenson self-assigned this Feb 17, 2022
@dwhswenson dwhswenson mentioned this issue Feb 22, 2022
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Molecule serialization/deserialization OpenFreeEnergy/openfe
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@dwhswenson @richardjgowers