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Reinclude functionality to enumerate unenumerated stereoisomers#3

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althea-hansel wants to merge 3 commits intodevelopfrom
eneumerate_stereoisomers
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Reinclude functionality to enumerate unenumerated stereoisomers#3
althea-hansel wants to merge 3 commits intodevelopfrom
eneumerate_stereoisomers

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@althea-hansel
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  • Added function for enumerating unenumerated stereoisomers
  • Function runs after acid/base and tautomerization, so will be performed on resulting acid/base and tautomer derivatives of initial molecule
  • Default capped at generation of 32 isomers per mol

Manual testing performed with attached Jupyter notebook
enumerate_unassigned_stereoisomers_example.ipynb.gz

@althea-hansel althea-hansel requested a review from diogomart May 8, 2024 23:16
@althea-hansel
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althea-hansel commented May 28, 2024

Noticed that scrubber fails to enumerate the variants of wh9:

c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl

Have not found source of issue

@diogomart
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Summary of brief meeting to tackle this issue
Here's a link to not ported and currently private code that implements such amine flips
For amines with three unique/different substituents, enumerate individual molecules, like for stereo isomers.
For amines with symmetric substituents but that are part of a ring subjected to ring flips, enumerate both amine conformers as part of ringfixes.

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