nfgajardo

MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

typstudio

A W.I.P desktop application for a new typesetting language, typst.

pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

typst

Easily create beautiful preprints in Typst

curso-python-cientifico

Curso de Python orientado a estudiantes de ciencias e ingeniería, profesores, investigadores e ingenieros

awesome-chemical-engineering-education

A curated list of online chemical engineering education resources

torchmd-protein-thermodynamics

Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

faunus

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

OpenMMDL

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

masterproef

My master thesis for the MSc. in Photonics engineering at Ghent University

Chemical-Reaction-Engineering-in-Python

This repository contains a practical course designed for chemical engineers that want to learn how to solve exercises and program in Python. The course will cover various topics, such as basic Python syntax, data structures, solving ODEs, stoichiometry, data visualization and basic data analysis.

data_science_course

Introduction to data science (for not yet scientists)

MiSaTo-dataset

AI-for-Chemical-Engineers

This is a practical course designed for chemical engineers that want to learn the basics of AI. The course is very practical and will cover various topics, such as basic Python syntax, data visualization, machine learning and deep learning models, natural language processing, image processing and explainability.

Native-contacts-determination-from-MD

We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU approach (http://pomalab.ippt.pan.pl/GoContactMap/).

biosimspace_tutorials

A tutorials suite for BioSimSpace.

PyDFTlj

An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

pdb2entropy

Entropy from PDB conformational ensembles

frugal-typst

A collection of templates for Typst

julia_for_molecular_dynamics

My progress in programming in Julia for Molecular Dynamics (a subject in the University)

chemprop

Message Passing Neural Networks for Molecule Property Prediction

typst_templates

Repository of self-made typst templates

chemistry-notebooks

Jupyter notebooks for chemists

kirkwood-buff

Jupyter Notebook examples of Kirkwood-Buff integrals

openff-evaluator-publication

The scripts, inputs, and results generated for the OpenFF Evaluator publication.

faunus-notebooks

Examples of Faunus running in Jupyter Notebooks

Kirkwood-buff-theory

This repository consists of python module to calculate preferential interaction coefficient using KB integral approach

MSFAnalyser

SI-Lipase-Structure-Factors

Supporting information for Anisotropic Protein-Protein Interactions in Dilute and Concentrated Solutions