Inkscape extensions for cave surveying

Differentiable, Hardware Accelerated, Molecular Dynamics

Code for the ProteinMPNN paper

What the f*ck Python? 😱

What the f*ck Python? 😱

A python program to score protein structures based on Crosslinks (MNXL), Monolinks (MoDS) and both (XLMO).

build-once run-anywhere c library

DooM in the terminal!

Python package for easy analysis of MD simulations based on MDAnalysis.

Compute various size metrics for a Git repository, flagging those that might cause problems

ripgrep recursively searches directories for a regex pattern while respecting your gitignore

Utilities based on Pythons iterators and generators.

DeepDiff: Deep Difference and search of any Python object/data. DeepHash: Hash of any object based on its contents. Delta: Use deltas to reconstruct objects by adding deltas together.

Visualizing Docker data

An opinionated collection of Git one-liners

Versatile computational pipeline for processing protein structure data for deep learning applications.

CLI platform to experiment with codegen. Precursor to: https://lovable.dev

A modern, high customizable, responsive Jekyll theme for documentation with built-in search.

Molecular Dynamics Trajectory Reader & Analyzer

Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by amide-amide interactions of the backbone

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

Foldseek enables fast and sensitive comparisons of large structure sets.

Generating and scoring novel enzyme sequences with a variety of models and metrics

A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"

Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.

An extremely fast Python linter and code formatter, written in Rust.

Making Protein Design accessible to all via Google Colab!

Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material…

This is a development repository. Here you may find some scripts that are not yet part of the offical repository, use them if you will bu always cite the original repository. Please visit

The official repo of the new modular BioExcel2 version of HADDOCK