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Macro: Migrate Monomer library from MOL V2K to KET format #4307
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rrodionov91
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Apr 22, 2024
- also added rna presets to ket library and removed hardcoded rna presets
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rrodionov91
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Apr 26, 2024
- fixed performance issue with monomer library conversion - removed connections from monomer group templates - fixed keys of monomer group templates
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) - fixed performance issue with monomer library conversion - removed connections from monomer group templates - fixed keys of monomer group templates Co-authored-by: Roman Rodionov <[email protected]>
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Background
Currently monomer library stored as sdf file based on MolV2000. This format does not support features which are planned to be implemented in Ketcher in nearest future (variant monomers, umbiguos connections, storing rna presets, etc ).
It was decided to migrate library to ket format to have ability to support all necessary features in future.
Solution
The list of monomers from current library should be converted to list of templates with its definitions. For example:
Library should be loaded into ketcher during the build process (as it is done now for current library).
Library internal object model in ketcher should not be changed.
Additional context
Current library stored in packages/ketcher-macromolecules/src/data/monomers.sdf file of ketcher repository
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