Irfan Alibay (IAlibay)

IAlibay

Geek Repo

Company:The Open Molecular Software Foundation

Location:United Kingdom

Twitter:@highspeedmode

Github PK Tool:Github PK Tool


Organizations
MDAnalysis

Irfan Alibay's starred repositories

hamilton

Hamilton helps data scientists and engineers define testable, modular, self-documenting dataflows, that encode lineage and metadata. Runs and scales everywhere python does.

Language:Jupyter NotebookLicense:BSD-3-Clause-ClearStargazers:1277Issues:11Issues:206

dmol-book

Deep learning for molecules and materials book

Language:Jupyter NotebookLicense:NOASSERTIONStargazers:570Issues:17Issues:155

AutoDock-Vina

AutoDock Vina

Language:C++License:Apache-2.0Stargazers:509Issues:24Issues:234

condacolab

Install Conda and friends on Google Colab, easily

Language:Jupyter NotebookLicense:MITStargazers:310Issues:5Issues:44

perses

Experiments with expanded ensembles to explore chemical space

Language:PythonLicense:MITStargazers:172Issues:22Issues:645

All-In

"Open sourcing Diversity and Inclusion."

soc-viz-of-the-week

Son of a Corner's viz of the week

Language:Jupyter NotebookStargazers:109Issues:6Issues:0

openfe

The Open Free Energy toolkit

Language:PythonLicense:MITStargazers:88Issues:9Issues:332

spin

Developer tool for scientific Python libraries

Language:PythonLicense:BSD-3-ClauseStargazers:80Issues:9Issues:42
Language:Jupyter NotebookLicense:NOASSERTIONStargazers:63Issues:12Issues:11

gnina-torch

🔥 PyTorch implementation of GNINA scoring function for molecular docking

Language:PythonLicense:MITStargazers:49Issues:3Issues:19

handbook

The Contributor Experience Handbook

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WorkshopPrace2021

Materials for the 2021 PRACE Workshop @ SurfSARA

Language:Jupyter NotebookLicense:NOASSERTIONStargazers:30Issues:17Issues:23

membrane-curvature

MDAnalysis tool to calculate membrane curvature.

Language:PythonLicense:GPL-3.0Stargazers:28Issues:10Issues:66

gufe

grand unified free energy by OpenFE

Language:PythonLicense:MITStargazers:27Issues:4Issues:110

pKAI

pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction

Language:PythonLicense:MITStargazers:24Issues:5Issues:0

X-Entropy

This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable data or simply the KDE of that data.

Language:PythonLicense:MITStargazers:19Issues:0Issues:0

alchemiscale

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

Language:PythonLicense:MITStargazers:17Issues:9Issues:144

kartograf

This is an package contains tools for setting up hybrid-topology FE calculations

Language:PythonLicense:MITStargazers:15Issues:5Issues:17

MDAnalysis.github.io

MDAnalysis home page mdanalysis.org as GitHub pages.

molstarview

Try to bring molstar to Jupyter notebook (no lab yet).

infrastructure

Policies, Configurations, and Documentation of NumFOCUS Managed Infrastructure

Language:Jupyter NotebookLicense:MITStargazers:8Issues:5Issues:3

cookiecutter-mdakit

Cookiecutter for Python packages based on MDAnalysis

Language:PythonLicense:MITStargazers:6Issues:5Issues:54

hole2-mdakit

An MDAKit implementing a Python interface for the HOLE program.

Language:PythonLicense:GPL-3.0Stargazers:5Issues:4Issues:16

aescore

Learning Protein-Ligand Affinity with Atomic Environment Vectors

Language:PythonLicense:BSD-3-ClauseStargazers:5Issues:3Issues:6
Language:PythonLicense:GPL-3.0Stargazers:3Issues:1Issues:0

mdanalysis-sphinx-theme

The official MDAnalysis Sphinx documentation theme.

Language:SassLicense:NOASSERTIONStargazers:1Issues:10Issues:30

ofe-sphinx-theme

Sphinx theme for Open Free Energy software based on the PyData theme.

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