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3d-dart

Standalone code for 3D-DART (originally developed by Marc van Dijk)

alphafold-hpc-wrapper

AlphaFold-wrapper for small HPC

arctic3d

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

bioexcel-exascale-co-design-benchmarks

Exascale co-design benchmarks and kernels. These either relate to or are extracted from the BioExcel core applications: GROMACS, HADDOCK, and CP2K

cazy-parser

A way to extract specific information from CAZy

cport

Source code for CPORT

fandas_2.0

fast-rmsdmatrix

a dependency-free C code for parallel rmsd and il-rmsd matrix calculation

freesasa-rs

A rust crate to interface with the freesasa library for protein surface area calculations

gdock-benchmark

gitignore

A collection of useful .gitignore templates

go-gentbl

gomailer

A simple CLI to send templated e-mails

haddock-binding-sites-tutorial

haddock_pycompss

haddocking.github.io

Webpage of the HADDOCK group

parkvfinder

parKVFinder: thread-level parallel KVFinder v1.0

pdb-handler

pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

prodigy-cryst

Contacts-based classifier of biological and crystallographic interfaces

python-ihm

Python package for handling IHM mmCIF and BinaryCIF files

remotesysmonitor

A simple CLI to perform checks in your servers

rustlings

:crab: Small exercises to get you used to reading and writing Rust code!

rvhonorato

samplex

sfrag

slurml

slurml is a RESTful interface for Slurm schedulers, providing secure HTTP endpoints for job management without direct user login to HPC nodes.

spserver

Assessment of the quality of protein folds and protein-protein interaction interfaces using statistical potentials

struct2graph

A PyTorch implementation of GCN with mutual attention for protein-protein interaction prediction

unmr-nl

website for the unmr-nl facility