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open-reaction-database / ord-interface

Search/browse interface and APIs for the Open Reaction Database
https://open-reaction-database.org
Apache License 2.0
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Ketcher + dative bonds #52

Open skearnes opened 3 years ago

skearnes commented 3 years ago

It would be great if Ketcher supported dative bonds. We could either try to add this functionality ourselves or find another editor that already supports this feature.

skearnes commented 3 years ago

Opened an issue: https://github.com/epam/ketcher/issues/68

I don't know anything about their codebase, but it seems like some additions to https://github.com/epam/ketcher/blob/master/src/script/chem/struct/bond.js and its dependencies might be a good place to start.

Dative bonds have support in v3000 molfiles as bond type 9; see http://help.accelrysonline.com/ulm/onelab/1.0/content/ulm_pdfs/direct/reference/ctfileformats2016.pdf.

skearnes commented 2 years ago

58 adds dative bonds in molfiles; we still need to get them into the SMILES.

bdeadman commented 2 months ago

Confirmed that Ketcher can now create dative bonds in ORD, and the molfile shows dative bonds as type "9". I haven't found confirmation that this is the correct value to describe dative bonds.

The SMILES string is not generated when the structure includes a dative bond.