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Expose Fold/Unfold hydrogens function in indigo API #1436

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AliaksandrDziarkach opened this issue Dec 11, 2023 · 0 comments · Fixed by #1437
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Expose Fold/Unfold hydrogens function in indigo API #1436

AliaksandrDziarkach opened this issue Dec 11, 2023 · 0 comments · Fixed by #1437
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@AliaksandrDziarkach
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Feature query features phase II
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Indigo-1.18.0-rc.6

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@AliaksandrDziarkach
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AliaksandrDziarkach commented Dec 11, 2023 •
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Indigo should allow retrieval of chemical structures with either implicit or explicit representation of hydrogen atoms. For this purpose a new API function should be introduced:

New API function "convert_explicit_hydrogens":
At least two parameters:

  1. struct - molecule data
  2. mode - auto/fold/unfold. auto is default. If auto used - should check explicit hydrogens and if any explicit hydrogen defined - do "fold"(which means convert explicit hydrogens to implicit), otherwise - "unfold"(which means convert implicit hydrogens to explicit).
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Dec 11, 2023
@AliaksandrDziarkach AliaksandrDziarkach changed the title Expose Fold/Unfold hydrogens in indigo API Expose Fold/Unfold hydrogens function in indigo API Dec 12, 2023
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Dec 12, 2023 that will close this issue
#1436 Expose Fold/Unfold hydrogens function in indigo API #1437
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@AlexeyGirin AlexeyGirin mentioned this issue Dec 14, 2023
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AlexanderSavelyev pushed a commit that referenced this issue Dec 15, 2023
@AliaksandrDziarkach
#1436 Expose Fold/Unfold hydrogens function in indigo API (#1437)
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@AlexeyGirin AlexeyGirin mentioned this issue Mar 21, 2024
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Feature query features phase II
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#1436 Expose Fold/Unfold hydrogens function in indigo API
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@AliaksandrDziarkach @vanoprenko @AlexeyGirin