mmagithub's starred repositories

ML-YouTube-Courses

📺 Discover the latest machine learning / AI courses on YouTube.

alphafold

Open source code for AlphaFold.

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rdkit

The official sources for the RDKit library

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oneliners

Useful bash one-liners for bioinformatics.

stylecloud

Python package + CLI to generate stylistic wordclouds, including gradients and icon shapes!

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practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

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100-days-of-code

Fork this template for the 100 days journal - to keep yourself accountable (multiple languages available)

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crem

CReM: chemically reasonable mutations framework

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resources

A Highly Opinionated List of Open Source Cheminformatics Resources

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yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

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deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

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panel-chemistry

🧪📈 🐍. 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 and HoloViz Panel.

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stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

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py4chemoinformatics

Python for chemoinformatics

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D2

Speed virtual screening by 50X

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DeepConv-DTI

DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences

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KinFragLib

Kinase-focused fragment library

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conan

Analysis of contacts in molecular dynamics trajectories

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SolTranNet

Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility

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ECIF

Extended Connectivity Interaction Features

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kissim_app

Kinome-wide structural pocket similarity

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exploring_sars_cov2

Code to accompany my blog post Examining the Data From the ChEMBL SARS-Cov-2 Drug Repurposing Screens

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DrugDiscoveryML

messing around with drug discovery and machine-learning

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DrugDatabasesTools

Tools for consuming drug information databases with several formats and export them normalized into CSV for further purposes

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MachineLearningInJulia2020

Resources for a 3.5 hour workshop on machine learning using the MLJ toolbox

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workshop-1

AI and Machine Learning with Kubeflow, Amazon EKS, and SageMaker

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