suneelbvs

Dr. Suneel Kumar BVS's repositories

rdkit_tutorials

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

Language:Jupyter Notebook26 40

DiffDock

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

Language:Jupyter NotebookMIT23 30

Deep-Learning-Projects

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

Language:Jupyter NotebookApache-2.06 10

Streamlit-app

Streamlit multipage app on rdKit Cheatsheet

Language:Python6 30

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

Language:Jupyter Notebook3 10

AC-BO-HACKATHON-2024

Comparative Analysis of Acquisition Functions in Bayesian Optimization for Drug Discovery

Language:Jupyter NotebookApache-2.0100

Benchmarking-for-Drug-Discovery-Datasets

100

Building-AI-products-with-OpenAI

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

Language:Jupyter Notebook1 10

pycdxml-1

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

Language:PythonGPL-3.0100

Applicability-Domain-for-Small-Molecules

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

Apache-2.0000

awesome-github-profile-readme-templates

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

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code_snippets

Python code snippets

Language:Jupyter NotebookMIT010

ExplainableAI

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

030

rdkit4excel

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

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ac-bo-hackathon.github.io

MIT000

ACBO-Feat

Language:Jupyter NotebookMIT000

Datascience_CrashCourse

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

000

GraphINVENT

Graph neural networks for molecular design.

Language:PythonMIT010

homebrew-rdkit

Homebrew formula for rdkit

000

molpro

Language:PythonApache-2.0010

mxfold2

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

Language:PythonMIT010

PyCDXML

Language:PythonGPL-3.0010

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.

Language:PythonMIT010