Dr. Suneel Kumar BVS

rdkit_tutorials. rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

DiffDock. Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

mol3d-ppt. Open-source PowerPoint add-in for interactive 3D protein and ligand visualization

Deep-Learning-Projects. This is my curated collection of notes, materials, projects on DNN, CNN and RNN.

Streamlit-app. Streamlit multipage app on rdKit Cheatsheet

rdKit-for-Excel. Excel (Office JS add-in) for cheminformatics tasks

ChemAxon_UGM2022. Do you want integrate Chemaxon knime nodes in Jupyter Notebook. This repo contains the knime workflows, and jupyter notebooks that used for demonstration during #ChemAxon #UGM2022

predicting-activity-by-machine-learning. Machine learning protocols for identifying biological activity determinants in the structural and chemical features of a set of small molecules that have been assayed. Useful for structure-activity relationship analysis of compounds identified by Screenlamp and other screening approaches. See Raschka et al. (2018) (ISBN 1-4939-7755-5)

pycdxml-1. Tools to automatically convert and proccess cdx and cdxml files in python

Benchmarking-for-Drug-Discovery-Datasets.

Building-AI-products-with-OpenAI. Project work for Uplimit course Building AI Products with OpenAI. https://uplimit.com/course/building-ai-products-with-openai

AC-BO-HACKATHON-2024. Comparative Analysis of Acquisition Functions in Bayesian Optimization for Drug Discovery