IAlibay
Senior RSE @ Open Molecular Software Foundation | MDAnalysis & OpenFE - Views and comments are my own - (image: @fiona-naughton)
The Open Molecular Software FoundationUnited Kingdom
Pinned Repositories
propkatraj
pKa estimates for proteins using an ensemble approach
alchemiscale-utilities
Utility scripts for handling submissions, analysis of alchemical transformations using Alchemiscale
fragment-opt-abfe-benchmark
Benchmark set for absolute binding free energy calculations of fragment optimisations
MDAnalysis-talks
A repository for MDAnalysis talks
MDRestraintsGenerator
Python code for generating Boresch restraints from MD simulations
OxCompBio
Materials for the oxford computational biochemistry course including python
saltpy
A python toolset for calculating and adding salt concentration to solvated atomistic systems
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
openfe
The Open Free Energy toolkit
IAlibay's Repositories
IAlibay/MDAnalysis-talks
A repository for MDAnalysis talks
IAlibay/alchemiscale-utilities
Utility scripts for handling submissions, analysis of alchemical transformations using Alchemiscale
IAlibay/GrimoireLabDeployments
A repository of Grimoirelab deployment configs for various projects
IAlibay/mdakit_sasa
Toolkit to calculate the surface accessible area of a molecular dynamic trajectory
IAlibay/openmm-mdanalysis-reporter
IAlibay/alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
IAlibay/CheckStructure
MDAnalysis analysis class for checking structure quality
IAlibay/conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
IAlibay/distopia-feedstock
A conda-smithy repository for distopia.
IAlibay/hole2-mdakit
An MDAKit implementing a Python interface for the HOLE program.
IAlibay/lipyds
IAlibay/mdahole2-feedstock
A conda-smithy repository for mdahole2.
IAlibay/MDAKits
The MDAnalysis Toolkits Registry
IAlibay/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
IAlibay/mdanalysis-feedstock
A conda-smithy repository for mdanalysis.
IAlibay/openfe-feedstock
A conda-smithy repository for openfe.
IAlibay/openfe-scripts
A collection of scripts for handling OpenFE in non-standard ways
IAlibay/openff-nagl
OpenFF NAGL
IAlibay/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
IAlibay/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
IAlibay/oxcompbio-python
Python materials for the Oxford Computational Biology graduate course
IAlibay/partial_charge_experiments
A repository for experimental tests
IAlibay/pathsimanalysis-feedstock
A conda-smithy repository for pathsimanalysis.
IAlibay/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
IAlibay/propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
IAlibay/protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
IAlibay/pytng-feedstock
A conda-smithy repository for pytng.
IAlibay/seaborn
Statistical data visualization in Python
IAlibay/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
IAlibay/waterdynamics-feedstock
A conda-smithy repository for waterdynamics.