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removeHs() should not remove atoms in SubstanceGroups #3169

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greglandrum opened this issue May 14, 2020 · 1 comment · Fixed by #3170
Closed

removeHs() should not remove atoms in SubstanceGroups #3169

greglandrum opened this issue May 14, 2020 · 1 comment · Fixed by #3170
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bug
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2020_03_3

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@greglandrum
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This should be an option that defaults to false in RemoveHsParameters
@greglandrum greglandrum added this to the 2020_03_3 milestone May 14, 2020
@greglandrum greglandrum changed the title removeHs() should not remove atoms in substance groups removeHs() should not remove atoms in SubstanceGroups May 14, 2020
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Duplicates #2717

greglandrum added a commit to greglandrum/rdkit that referenced this issue May 14, 2020
@greglandrum
Fixes rdkit#3169
4e7d329
@greglandrum greglandrum mentioned this issue May 14, 2020
Merged
@greglandrum greglandrum linked a pull request May 14, 2020 that will close this issue
Allow SubstanceGroups to survive molecule edits #3170
Merged
greglandrum added a commit that referenced this issue May 19, 2020
@greglandrum
Allow SubstanceGroups to survive molecule edits (#3170)
95613b6 
* Progress on #3168

* Fixes #3167

* Fixes #3169

* deal with CBONDS too

* test PATOMS

* Fixes #3175

* a bit of code simplification and test updates

still needs more testing

* more testing

* handle s-group hierarchy
also a couple of other changes in response to the review

* add forgotten test file

* changes in response to review
@greglandrum greglandrum mentioned this issue May 19, 2020
Closed
greglandrum added a commit that referenced this issue Jun 9, 2020
@greglandrum
Allow SubstanceGroups to survive molecule edits (#3170)
73841c6 
* Progress on #3168

* Fixes #3167

* Fixes #3169

* deal with CBONDS too

* test PATOMS

* Fixes #3175

* a bit of code simplification and test updates

still needs more testing

* more testing

* handle s-group hierarchy
also a couple of other changes in response to the review

* add forgotten test file

* changes in response to review
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Allow SubstanceGroups to survive molecule edits greglandrum/rdkit
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@greglandrum