GitHub special files and paths, such as README, LICENSE, .github, docs, dependabot, workflows.

Load in particles of a simulated galaxy, rotate coordinates, easy spherical/cylindrical coordinates, access integrated properties, and more.

Neural-ODE for Pharmacokinetics Modeling

This project aims to review and improve current state of the art NeuralODE implementation to dynamically predict patient Pharmacokinetics amongst patients with different dosing regimens than the or…

Resources and materials referenced in RCSB PDB training events

A Python implementation of global optimization with gaussian processes.

An open-source platform for developing protein models beyond AlphaFold.

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Powerful, efficient particle trajectory analysis in scientific Python.

Packmol - Initial configurations for molecular dynamics simulations

The future of Packmol

Public development project of the LAMMPS MD software package

The Julia Programming Language

Python and Julia in harmony.

HPC Container Maker

Dose response curves and DIP rates for cell proliferation data in Python

🏄🏼 Runtime profiler for Streamlit, powered by pyinstrument

Interactive network visualization in Python and Dash, powered by Cytoscape.js

The interactive graphing library for Python ✨

The official sources for the RDKit library

Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking

Python documentation generator for lazy perfectionists

An R package is designed to perform all noncompartmental analysis (NCA) calculations for pharmacokinetic (PK) data.

Generate nice icons of molecules with a python script

PEtab - an SBML and TSV based data format for parameter estimation problems in systems biology

Open source code for AlphaFold 2.