cheminfo / cheminfo/openchemlib-utils

Labelling peptides

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JavaScript
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Description

https://www.degruyterbrill.com/document/doi/10.1351/pac199870010117/html

Diastereotopicity is quite complex and we should apply those rules

Image

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

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