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Phyo Phyo Kyaw Zin

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All posts tagged reaction

How to Do Reaction-Based Molecular Transforms Using RDKit and Python

How to Do Reaction-Based Molecular Transforms Using RDKit and Python

Posted on May 16, 2022June 23, 2022Author ZinPosted in Cheminformatics

In this tutorial, I will show how to generate reaction-based molecules with python code tutorials. I previously developed PKS Enumerator and SIME software tools which are used to design virtual libraries of macrocycles/macrolides. Both were based on a string- or template-based enumeration, and I will write a tutorial on how to do that in a…

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Recent Posts

  • How to Use Skeletal Editing in Drug Discovery: Key Benefits & Applications
  • Learning Reaction SMARTS: A Practical Guide to Reaction-Based Patterns
  • Taming the Chaos: Cleaning Data for Reliable ADMET Models
  • How to Build Virtual Chemical Libraries with Fragment Analogues: ChemX
  • How to Scrape FDA Drug Approval Data with Python

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