ac-bo-hackathon-2024

Comparative Analysis of Acquisition Functions in Bayesian Optimization for Drug Discovery

ac-bo-hackathon.github.io

acbo-feat

applicability-domain-for-small-molecules

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

awesome-github-profile-readme-templates

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

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

code_snippets

Python code snippets

datascience_crashcourse

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

deep-learning-projects

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

deepchem

deepdrug3d

A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.

diffdock

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

eeo

Web tool based on Python and Streamlit to quickly optimize protein expression using Scikit-learn.

explainableai

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

graphinvent

Graph neural networks for molecular design.

homebrew-rdkit

Homebrew formula for rdkit

lstm_chem

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

ml_blood_brain_barrier_prediction

CI301 Individual Project

molecular_viewers

viewers for jupyter notebook and for structure based analysis

molpro

mxfold2

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

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

pycdxml-1

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

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.

rdkit

The official sources for the RDKit library

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)