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add keyword for toggling between implicit and explicit H in SMILES sampling setup #382

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kjappelbaum opened this issue Aug 17, 2023 · 0 comments
Open

add keyword for toggling between implicit and explicit H in SMILES sampling setup #382

kjappelbaum opened this issue Aug 17, 2023 · 0 comments

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@kjappelbaum
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          the question would also be if we play with and without explicit hydrogen (for a separate PR)

Originally posted by @kjappelbaum in #304 (comment)
@kjappelbaum kjappelbaum changed the title add keyword for toggling between implicit and explicit H add keyword for toggling between implicit and explicit H in SMILES sampling setup Aug 17, 2023
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@kjappelbaum