Ernest Awoonor-Williams's repositories
Cysteine_pKa_PDB_files
Input files for Cysteine pKa Benchmark Study
ProLIF_pcopy
Interaction Fingerprints for protein-ligand complexes and more
MD_4everyone
Cloud-based molecular simulations for everyone
ExampleNotebooks_OpenFreeEnergy
Notebooks demonstrating how to do simple tasks related to free energy calculations.
Chemoinformatics-tutos
Compilation of chemoinformatics and machine learning techniques
PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
machine-learning-book_PyTorch-and-Scikit-Learn
Code Repository for Machine Learning with PyTorch and Scikit-Learn
molmodsim-md-theory-lesson-novice
Some practical theoretic background needed for running MD simulations
bash-scripting
files for my bash-scripting course on Safari Live
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
PythonFullThrottle
Files for attendees of my PythonFullThrottle Safari Online Learning Live Training
practical_cheminformatics_molskill
Practical Cheminformatics Blog Posts
gmx_qk
automated protein-ligand GROMACS prep workflow
rdkit-tutorials
Tutorials to learn how to work with the RDKit
perses
Experiments with expanded ensembles to explore chemical space
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
HPC_Drug
A middleware python tool for computational drug discovery on HPC architectures
google-research_AL-FEP
Google Research
awoonor.github.io
Github userpage
chemprop
Message Passing Neural Networks for Molecule Property Prediction
AMBER-parameters-database
Each parameter set is defined by an OFF and FRCMOD file.
Machine-Learning-Specialization-Coursera
Contains Solutions and Notes for the Machine Learning Specialization By Stanford University and Deeplearning.ai - Coursera (2022) by Prof. Andrew NG
MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages