Support Graft, Crosslink, and Modification S-groups
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Background**
Ketcher will allow users to create Graft, Crosslink, and Modification S-groups. Indigo should preserve these types and their properties when structures are loaded, saved, and converted.
Supporting Ketcher issue: https://github.com/epam/ketcher/issues/10666
**Requirements**
Indigo should support conversion between KET and MOL V2000 and V3000 formats and their variants, CDX, and CDXML.
KET
KET should represent the following as separate S-group types:
Graft
Crosslink
Modification
The S-group type, included atoms, and repeat pattern should be preserved.
MOL V2000
Support:
GRA — Graft
CRO — Crosslink
MOD — Modification
The repeat pattern should be read from and written to M SCN.
MOL V3000
Support:
GRA — Graft
CRO — Crosslink
MOD — Modification
The repeat pattern should be read from and written to CONNECT.
CDX and CDXML
Graft, Crosslink, Modification, and repeat pattern information should be converted to and from the corresponding KET representation.
PNG and SVG
Display the abbreviation outside the closing bracket, at its lower-right side:
Graft — grf
Crosslink — xl
Modification — mod
Render brackets and the repeat pattern for Graft, Crosslink and Modification in the same way as for SRU polymer.
Contributor guide
No contributing guide indexed for this repository
Research direction
Start by tracing the KET, MOL V2000/V3000, CDX, and CDXML conversion paths, then inspect the PNG and SVG rendering paths. Done means Graft, Crosslink, and Modification S-group types, included atoms, repeat patterns, and required abbreviations and brackets are preserved or displayed across the listed formats.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- computer-graphics, tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Clearly specified
- Newbie friendliness
- 35/100