amrhamedp

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automatic drug design

args

A simple header-only C++ argument parser library. Supposed to be flexible and powerful, and attempts to be compatible with the functionality of the Python standard argparse library (though not necessarily the API).

asyncio-example

Artifacts made during asyncio workshops at PyConPL 2016

awesome-cheatsheets

📚 Awesome cheatsheets for popular programming languages, frameworks and development tools. They include everything you should know in one single file.

awesome-molecular-dynamics

:sunglasses: A curated list of awesome Molecular Dynamics libraries, tools and software.

blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

BruteReg

core-av3

deep-reinforcement-learning

Repo for the Deep Reinforcement Learning Nanodegree program

gpu-passthrough-tutorial

amrhamedp/awesome-molecular-dynamics

:sunglasses: A curated list of awesome Molecular Dynamics libraries, tools and software.

amrhamedp/blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

amrhamedp/gpu-passthrough-tutorial

amrhamedp/awesome-cheatsheets

📚 Awesome cheatsheets for popular programming languages, frameworks and development tools. They include everything you should know in one single file.

amrhamedp/BruteReg

amrhamedp/deep-reinforcement-learning

Repo for the Deep Reinforcement Learning Nanodegree program

amrhamedp/densepcr

Repository for 'Dense 3D Point Cloud Reconstruction Using a Deep Pyramid Network' [WACV 2019]

amrhamedp/Docker-clean_up

amrhamedp/docker-opengl

A docker image that supports rendering graphical applications.

amrhamedp/EasyPyMOL

Script to facilitate the making of horizontal scripts

amrhamedp/examples

example_files

amrhamedp/fastoverlap

Algorithms for fast alignment of structures in finite and periodic systems.

amrhamedp/foldingdiff

Diffusion models of protein structure; trigonometry and attention are all you need!

amrhamedp/getcontacts

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

amrhamedp/gnina

gnina is not smina/vina

amrhamedp/molecularGNN_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

amrhamedp/ORGANIC

Code repo for optimizing distributions of molecules.

amrhamedp/p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Standalone command line program / Java library for predicting ligand-binding pockets from protein structure.

amrhamedp/paper_boltzmann_generators

amrhamedp/pAPRika

Advanced toolkit for binding free energy calculations

amrhamedp/PDBbind_ligand_based

amrhamedp/pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

amrhamedp/protein2vec

Embedding protein sequences into a vector space.

amrhamedp/retrosim

amrhamedp/RL-GAN-Net

Official Repository of CVPR 2019 Paper : RL-GAN-Net: A Reinforcement Learning Agent Controlled GAN Network for Real-Time Point Cloud Shape Completion

amrhamedp/sidechainnet

An all-atom protein structure dataset for machine learning.

amrhamedp/slurm-container-cluster

Container-based Slurm cluster with support for running on multiple ssh-accessible computers. Currently it is based on podman, systemd, norouter and sshocker (sshfs).

amrhamedp/SSTMap

Solvation Structure and Thermodynamic Mapping

amrhamedp/ubuntu-slurm

Steps to create a small slurm cluster with GPU enabled nodes

amrhamedp/Wooey

A Django app that creates automatic web UIs for Python scripts.