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verified publisher icon suneelbvs

Deepen RDKit tutorial notebooks

Open suneelbvs opened this issue 3 months ago • 0 comments

Summary

  • expand each advanced RDKit tutorial notebook with detailed markdown guidance and step-by-step code cells
  • add conformer analysis outputs, reaction enumeration scaffolds, standardisation workflows, QSAR evaluation, and richer visualisation examples
  • demonstrate chemical format round-tripping while preserving metadata in the format conversion tutorial

Testing

  • pytest

https://chatgpt.com/codex/tasks/task_e_68ec9aeddc9883248ca529afd46970a4

suneelbvs avatar Oct 13 '25 06:10 suneelbvs