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Prepare functional groups list #757

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AndreiMazol opened this issue Sep 14, 2021 · 1 comment · Fixed by #771 or #827
Closed

Prepare functional groups list #757

AndreiMazol opened this issue Sep 14, 2021 · 1 comment · Fixed by #771 or #827
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@r1z3rISGOD @vitalgerko
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enhancement
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Release 2.4.0

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@AndreiMazol
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AndreiMazol commented Sep 14, 2021 •
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FGs should be delivered as a fg.sdf file. This file should include all FGs provided in biovia.

The structure of sdf is the following:

...
$$$
{FG name}
{mol}

{group name}

{attachment point id}

$$$
...
@AndreiMazol AndreiMazol added this to the Release 2.4.0 milestone Sep 14, 2021
@AndreiMazol AndreiMazol self-assigned this Sep 14, 2021
@r1z3rISGOD r1z3rISGOD linked a pull request Sep 16, 2021 that will close this issue
#757 prepare functional groups list #771
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@vitalgerko vitalgerko reopened this Sep 29, 2021
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FGs 'CO2Et, CO2Pr, indole, ster' are prepared in Expanded abbreviation.
All FGs should be in Contracted abbreviation (see #692 point 2: "An FG added from the library must initially appear contracted.")

@vitalgerko vitalgerko reopened this Oct 5, 2021
@r1z3rISGOD r1z3rISGOD linked a pull request Oct 7, 2021 that will close this issue
#757 remake functional groups list #827
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r1z3rISGOD pushed a commit that referenced this issue Oct 7, 2021
Merge branch 'master' into #757-remake-functional-groups-list
4c25d51
AndreiMazol pushed a commit that referenced this issue Oct 7, 2021
@r1z3rISGOD
#757 remake functional groups list (#827)
ae619f1 
* Remake sdf file

* Last changes in FG library

* Some bit changes in ster group

* Remove useless group tags

Co-authored-by: Kirill Kapytov <[email protected]>
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@vitalgerko vitalgerko

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@AndreiMazol @r1z3rISGOD @vitalgerko