cheminfo / cheminfo/openchemlib-utils
Labelling peptides
- Dominant language
- JavaScript
- Stars
- 2
- Forks
- 2
- Avg merge
- 3m
- Merged PRs (30d)
- 1
Description
https://www.degruyterbrill.com/document/doi/10.1351/pac199870010117/html
Diastereotopicity is quite complex and we should apply those rules
Strategy would be:
- add implicit hydrogens
- add missing chirality
- label NCC(=O) and determine where is N-terminal and C-terminal. Need to keep in mind the cyclic peptides
- calculate proR and proS ?
- create a method that walk the side chain ?
Contributor guide
No contributing guide indexed for this repository
Research direction
No files, tests, or entry points are named. Start by reading the linked diastereotopicity reference and inspecting the existing peptide and stereochemistry utilities; clarify how implicit hydrogens, missing chirality, terminal residues, cyclic peptides, and proR/proS labels should be represented. Done requires an agreed scope and tests covering those cases.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- javascript
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Active
- Clarity
- Needs clarification
- Newbie friendliness
- 28/100