Introduce _cheminfo_components_smiles - #16
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…`, `_cheminfo_components_smiles` and `_cheminfo_components_stdinchi` must correspond.
merkys
requested review from
a-e-day,
alex-belozerov,
ml-evs,
tomlunderwood and
vaitkus
July 2, 2026 07:32
Contributor
|
Not sure |
Collaborator
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I was thinking that it might be good to keep them separate (there may be some ambiguity in how people define the count and they might work out inchis and smiles separately) |
Member
Author
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After today's workshop discussion I am requalifying this PR as a draft. I have summarized the alternative proposals which were discussed today in #17. |
merkys
marked this pull request as draft
July 2, 2026 11:12
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This PR introduces
_cheminfo_components_smilesalongside_cheminfo_components_stdinchi. At the same time it renames_cheminfo_components_stdinchi_countsto_cheminfo_components_countsto be reused for both_cheminfo_components_smilesalongside_cheminfo_components_stdinchi. Thus now there will be a possibility to express components both using standard InChI and SMILES.