Stars
Useful scripts to manipulate SQLite chemical databases
Sulstice / global-chem
Forked from LadyBluenotes/global-chemA General Public Dictionary of Common Chemical Names to their Molecular Definition
Tools that can be used for molecular docking analysis
Practical Cheminformatics Tutorials
Open source code for AlphaFold 2.
DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences
📺 Discover the latest machine learning / AI courses on YouTube.
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python…
Analysis of contacts in molecular dynamics trajectories
Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
A Highly Opinionated List of Open Source Cheminformatics Resources
Tools for consuming drug information databases with several formats and export them normalized into CSV for further purposes
messing around with drug discovery and machine-learning
AI and Machine Learning with Kubeflow, Amazon EKS, and SageMaker
Resources for a 3.5 hour workshop on machine learning using the MLJ toolbox
Python for chemoinformatics
Kinome-wide structural pocket similarity
Extended Connectivity Interaction Features
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Kinase-focused fragment library
Code to accompany my blog post Examining the Data From the ChEMBL SARS-Cov-2 Drug Repurposing Screens
CReM: chemically reasonable mutations framework
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.