martimunicoy

Ducque

Ducque - Mechanical Nucleic Acid Architect

abs_dG_paper_ChemScience2021

structures and data for https://doi.org/10.1039/D1SC03472C

molstar

A comprehensive macromolecular library

homebridge-airzone-cloud

Homebridge Airzone Cloud

pelevs

Docking protocol

AirzoneCloud

Python3 library for main Airzone Cloud API

reduce

Reduce - tool for adding and correcting hydrogens in PDB files

monday

Python client for Monday.com

openff-forcefields

Force fields produced by the Open Force Field Initiative

xsos

sosreport examiner - instantly summarize system info from a sosreport or a running system

PeleAI

Create scoring functions from simulation data.

ngl

WebGL protein viewer

python-patterns

A collection of design patterns/idioms in Python

datamol

Molecular Processing Made Easy.

XKCD-password-generator

Generate secure multiword passwords/passphrases, inspired by XKCD

molecular_rectifier

Given an RDKit molecule that does not sanitise, correct it until it does

enlighten2-pymol

PyMOL plugin for enlighten2

enlighten2

Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems

rich

Rich is a Python library for rich text and beautiful formatting in the terminal.

software-development

A primer on software development best practices for computational chemistry

frag_pele

FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space

PELEpharmacophore

Python package to generate pharmacophore models from PELE simulations with fragments.

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

frag_lib_filter

fig

Public issue tracker for Fig.

autocomplete

IDE-style autocomplete for your existing terminal & shell

benchmarkff

Compare optimized geometries and energies from various force fields with respect to a QM reference.

covalent_linker

interactive_wavefunctions

interactive real-time solving and visualisation of Schrodinger equation wavefunction

pele_platform

Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]