Linux/OSX/FreeBSD resource monitor

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

GNN trained to predict changes in thermodynamic stability for protein point mutants

Tool to predict water molecules placement and energy in ligand binding sites

Open source code for TankBind. Galixir Tenchnologies

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

📐 Symmetry-corrected RMSD in Python

Predict the binding affinity of protein-protein complexes from structural data

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Protein-Protein Docking using Genetic Algorithm

Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information

A dependency-free cross-platform swiss army knife for PDB files.

Official repo of the modular BioExcel version of HADDOCK

Source code for "DeepDTA: deep drug-target binding affinity prediction"

GraphDTA: Predicting drug-target binding affinity with graph neural networks

This is the development home of the workflow management system Snakemake. For general information, see

Deep functional residue identification

Geometric Cell Complex Neural Networks (GCXNN) is a model designed for representation learning on cell complexes. The architecture maintains G-morphism under E(3) group transformations and is engin…

Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology. (DEPRECATED)

HERMES: A software package for simultaneous topological data analysis (persistent Betti numbers) and geometric data analysis (persistent eigenvalues).

Contain herein are scripts for making an all atom model of a chromatophore from Rhodobacter sphaeroides, as well as configuration scripts for MD and BD simulations of the aforementioned model using…

Python bindings for the TM-align algorithm and code for protein structure comparison developed by Zhang et al.

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Tools for investigating protein dynamics.

Chemical Shift Covariance Analysis with Python

A hierarchical data model for atomistic calculations

SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemble path sampling and molecular dynamics simulations to accel…