Pablo Ricardo Arantes

making-it-rain. Cloud-based molecular simulations for everyone

ParametrizANI. Free Parametrization for Small Molecules

ermsfkit. Jupyter Notebook

Cloud-Bind. Cloud-based Drug Binding Structure Prediction

tRMSF. RMSF in function of time

EGB2025-MC14. Jupyter Notebook

MDAnalysisWorkshop2023. Materials for the 2023 (and maybe beyond) MDAnalysis workshops

PythonDataScienceHandbook. Python Data Science Handbook: full text in Jupyter Notebooks

EGB_2023. Simulações de Dinâmica Molecular em Nuvem (Making it Rain)

Biomolecular-Structures-Analysis. Scripts to help scientists on analysis of 3D biomolecular structures or molecular dynamics simulations trajectories

practical_cheminformatics_tutorials. Practical Cheminformatics Tutorials

MolecularDocking. Tools for molecular Docking

simple-simulate-complex. Simple protein-ligand complex simulation with OpenMM

handson-ml2. A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

ProLIF. Protein-Ligand Interaction Fingerprints

trmsfkit. A package to perform time-dependent RMSF analysis on molecular dynamics data.

AlphaMissense_db_search. Jupyter notebook script to search on the AlphaMissense database.

Insane. INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems

PLACER. PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.

biopandas. Working with molecular structures in pandas DataFrames

SSDraw. Jupyter Notebook