suneelbvs

ac-bo-hackathon.github.io

suneelbvs.github.io

Personal Website

AC-BO-HACKATHON-2024

Comparative Analysis of Acquisition Functions in Bayesian Optimization for Drug Discovery

ACBO-Feat

Applicability-Domain-for-Small-Molecules

This repo contains the package for various Applicability Domain (AOD) for Small Molecules

Benchmarking-for-Drug-Discovery-Datasets

Datascience_CrashCourse

#Coding100days #MyRepo #Codes #Python #MachineLearning #DeepLearning

rdkit

The official sources for the RDKit library

suneelbvs

Config files for my GitHub profile.

Building-AI-products-with-OpenAI

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

rdkit4excel

#rdkit functionalities in #excel using #pyxll add-on

Toxicity-Forecasts

Scripts discussed in the book chapter named "Toxicity Forecasts: Navigating Data-Driven AI/ML Models - From Theory to Practice"

PyCDXML

rdkit_tutorials

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

pycdxml-1

Tools to automatically convert and proccess cdx and cdxml files in python

ExplainableAI

Strategies to interpret Deep Learning & Machine Learning models/black box; help us to understand how it’s making predictions/decisions.

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

DiffDock

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

soum-sr

It's me

venugopalkadamba

Streamlit-app

Streamlit multipage app on rdKit Cheatsheet

homebrew-rdkit

Homebrew formula for rdkit

Deep-Learning-Projects

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

QSAR_applicability_domain_convex_hull

Allows to visualize and analyze if the molecules of the test set and of an external set are contained in the convex hull defined by the molecules of the training set.

awesome-github-profile-readme-templates

This repository contains best profile readme's for your reference.

molpro

GraphINVENT

Graph neural networks for molecular design.

mxfold2

MXfold2: RNA secondary structure prediction using deep learning with thermodynamic integration

RNA-SSP

RNA Secondary Structure Prediction with Deep Learning

code_snippets

Python code snippets