Pinned Repositories
AC-BO-HACKATHON-2024
Comparative Analysis of Acquisition Functions in Bayesian Optimization for Drug Discovery
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
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
Deep-Learning-Projects
This is my curated collection of notes, materials, projects on DNN, CNN and RNN.
DiffDock
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
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)
rdkit4excel
#rdkit functionalities in #excel using #pyxll add-on
rdkit_tutorials
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
Streamlit-app
Streamlit multipage app on rdKit Cheatsheet
suneelbvs's Repositories
suneelbvs/rdkit_tutorials
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
suneelbvs/DiffDock
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
suneelbvs/Deep-Learning-Projects
This is my curated collection of notes, materials, projects on DNN, CNN and RNN.
suneelbvs/Streamlit-app
Streamlit multipage app on rdKit Cheatsheet
suneelbvs/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
suneelbvs/AC-BO-HACKATHON-2024
Comparative Analysis of Acquisition Functions in Bayesian Optimization for Drug Discovery
suneelbvs/Benchmarking-for-Drug-Discovery-Datasets
suneelbvs/Building-AI-products-with-OpenAI
Project work for Uplimit course Building AI Products with OpenAI. https://uplimit.com/course/building-ai-products-with-openai
suneelbvs/pycdxml-1
Tools to automatically convert and proccess cdx and cdxml files in python
suneelbvs/Applicability-Domain-for-Small-Molecules
This repo contains the package for various Applicability Domain (AOD) for Small Molecules
suneelbvs/awesome-github-profile-readme-templates
This repository contains best profile readme's for your reference.
suneelbvs/ExplainableAI
Strategies to interpret Deep Learning & Machine Learning models/black box; help us to understand how it’s making predictions/decisions.
suneelbvs/rdkit4excel
#rdkit functionalities in #excel using #pyxll add-on
suneelbvs/Toxicity-Forecasts
Scripts discussed in the book chapter named "Toxicity Forecasts: Navigating Data-Driven AI/ML Models - From Theory to Practice"
suneelbvs/ac-bo-hackathon.github.io
suneelbvs/ACBO-Feat
suneelbvs/databuster
suneelbvs/Datascience_CrashCourse
#Coding100days #MyRepo #Codes #Python #MachineLearning #DeepLearning
suneelbvs/GraphINVENT
Graph neural networks for molecular design.
suneelbvs/homebrew-rdkit
Homebrew formula for rdkit
suneelbvs/MolEncoders
Python package for molecular representations and encodings
suneelbvs/molpro
suneelbvs/PyCDXML
suneelbvs/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.
suneelbvs/rdkit
The official sources for the RDKit library
suneelbvs/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
suneelbvs/soum-sr
It's me
suneelbvs/suneelbvs
Config files for my GitHub profile.
suneelbvs/suneelbvs.github.io
Personal Website
suneelbvs/venugopalkadamba