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RahulRoktim/README.md

Hi, I'm Rahul 👋

BPharm student interested in:

  • AI in Healthcare
  • Computational Drug Discovery
  • QSAR Modeling
  • Bioinformatics
  • Scientific Computing

Current Focus

  • Python for scientific workflows
  • AI-assisted computational research
  • Molecular docking and cheminformatics
  • Healthcare data analysis

Projects

  • QSAR modeling
  • Scientific computing projects
  • Python automation workflows

Goal

Building interdisciplinary skills at the intersection of pharmacy, AI, and computational healthcare.

Pinned Loading

  1. esm-peptide-generalization esm-peptide-generalization Public

    Evaluating ESM embeddings for peptide classification under small-data constraints

    Jupyter Notebook

  2. python-scientific-computing-projects python-scientific-computing-projects Public

    Python projects completed through the freeCodeCamp Scientific Computing with Python certification using AI-assisted workflows and independent debugging.

  3. Descriptor_Calculator Descriptor_Calculator Public

    Python-based molecular descriptor calculator using RDKit for automated batch processing of SDF files.

    Python

  4. QSAR-Pipeline QSAR-Pipeline Public

    End-to-end automated QSAR pipeline for ChEMBL data extraction, molecular descriptor generation, feature selection, Random Forest modeling, cross-validation, Y-randomization, and molecular activity …

    Python

  5. AutoDock-Pipeline AutoDock-Pipeline Public

    Automated pocket-guided molecular docking and protein–ligand interaction analysis pipeline using AutoDock Vina, P2Rank, Meeko, and ProLIF.

    Python