Pinned Repositories
2021-04-22-qmmm-gromacs-cp2k
Repository for April 2021 training course in QM/MM simulation with GROMACS+CP2K
2022-11Nov-first-steps
300Days__MachineLearningDeepLearning
I am sharing my Journey of 300DaysOfData in Machine Learning and Deep Learning.
ABFE_workflow
acs-2023-ntbk_MolSSI
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
AMBER-parameters-database
Each parameter set is defined by an OFF and FRCMOD file.
Applied-Data-Science-with-Python-Specialization
This project includes 5 courses from Coursera about Machine Learning. I finished 4 of them, and I am still updating the last one...
Applied-Data-Science-with-Python-Specialization_UMich_FullCourse
The 5 courses in this University of Michigan specialization introduce learners to data science through the python programming language. This skills-based specialization is intended for learners who have a basic python or programming background, and want to apply statistical, machine learning, information visualization, text analysis, and social net
Cys-pKa-MD-calculations
Automate Cys pKa Molecular Dynamics Calculations
awoonor's Repositories
awoonor/2022-11Nov-first-steps
awoonor/ABFE_workflow
awoonor/acs-2023-ntbk_MolSSI
awoonor/AMBER-parameters-database
Each parameter set is defined by an OFF and FRCMOD file.
awoonor/AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
awoonor/awoonor.github.io
Github userpage
awoonor/bash-scripting
files for my bash-scripting course on Safari Live
awoonor/Chemoinformatics-tutos
Compilation of chemoinformatics and machine learning techniques
awoonor/chemprop
Message Passing Neural Networks for Molecule Property Prediction
awoonor/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
awoonor/Cysteine_pKa_PDB_files
Input files for Cysteine pKa Benchmark Study
awoonor/drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
awoonor/Efficient-Python-for-Data-Scientists
awoonor/ExampleNotebooks_OpenFreeEnergy
Notebooks demonstrating how to do simple tasks related to free energy calculations.
awoonor/gmx_qk
automated protein-ligand GROMACS prep workflow
awoonor/google-research_AL-FEP
Google Research
awoonor/HPC_Drug
A middleware python tool for computational drug discovery on HPC architectures
awoonor/machine-learning-book_PyTorch-and-Scikit-Learn
Code Repository for Machine Learning with PyTorch and Scikit-Learn
awoonor/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
awoonor/MD_4everyone
Cloud-based molecular simulations for everyone
awoonor/MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
awoonor/molmodsim-md-theory-lesson-novice
Some practical theoretic background needed for running MD simulations
awoonor/oreilly_math_fundamentals_data_science
awoonor/perses
Experiments with expanded ensembles to explore chemical space
awoonor/Practical-Machine-Learning
awoonor/practical_cheminformatics_molskill
Practical Cheminformatics Blog Posts
awoonor/ProLIF_pcopy
Interaction Fingerprints for protein-ligand complexes and more
awoonor/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
awoonor/PythonFullThrottle
Files for attendees of my PythonFullThrottle Safari Online Learning Live Training
awoonor/rdkit-tutorials
Tutorials to learn how to work with the RDKit