Pinned Repositories
ADS
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's Repositories
amrhamedp/ADS
automatic drug design
amrhamedp/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).
amrhamedp/asyncio-example
Artifacts made during asyncio workshops at PyConPL 2016
amrhamedp/core-av3
amrhamedp/desmond-gist
Implementation of grid inhomogeneous solvation theory in python
amrhamedp/desmond-hsa
Hydration site analysis scripts for Desmond trajectories
amrhamedp/e3fp
3D molecular fingerprints
amrhamedp/FragFEATURE
amrhamedp/freesolv
See http://www.escholarship.org/uc/item/6sd403pz
amrhamedp/GCMC-LennardJones
Grand Canonical Monte Carlo Simulation of supercritical Lennard-Jones fluid
amrhamedp/GIBS
GIBS: Grand Canonical Monte Carlo (GCMC) simulation program for simulating ion-biomolecule interactions with molecular solvent models
amrhamedp/GPU-tests
Some GPU tests on textures
amrhamedp/hop
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
amrhamedp/jobengine
Manage MD simulations across multiple computing clusters
amrhamedp/mbvdw
Classical (Voronoi-based) adaptation of the many-body van der Waals method
amrhamedp/MiniDrugBank
A repository to track the creation and evolution of the MiniDrugBank Molecule set
amrhamedp/mipgen
Simple Molecular Interaction Potential Generator in Python (mirror of https://sourceforge.net/projects/mipgen/)
amrhamedp/nelder-mead
Pure Python/Numpy implementation of the Nelder-Mead algorithm.
amrhamedp/Nelder_Mead_Fit
amrhamedp/neural_reaction_fingerprint
amrhamedp/numbapro-examples
Examples of NumbaPro in use.
amrhamedp/OMM_Amoeba_Scripts
Set of scripts for setting up, minimizing, and running AMOEBA simulations entirely with OpenMM
amrhamedp/pipelines
Pipelines - components for cheminformatics and computational chemistry
amrhamedp/RaptorX-Angle
Angle prediction through a hybrid method of clustering and deep learning
amrhamedp/repESP
Reproducing molecular ESP from partial charges and more
amrhamedp/RF-Score
A machine learning approach to predicting protein-ligand binding affinity.
amrhamedp/ShapeSPH
Shape Spherical Harmonics (Descriptors, Alignment, and Symmetry)
amrhamedp/tensorflow-examples
Some Tensorflow examples and Jupyter notebooks
amrhamedp/tf_thomson_charges
TensorFlow solution to the Thomson problem
amrhamedp/tinker_scripts
Various Shell and Python scripts for extracting and organizing parameters for TINKER