marcossantanaioc Goto Github PK

100dayscode

100 days of code course

cheminftools

A collection of tools for daily cheminformatics tasks.

chemlearn

Applied machine learning for computational chemistry

de_novo_design_sarscov2

Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neural Network-based Transfer Learning

denovo_design

fiocruzcheminformatics

ged

Computes the graph edit distance between 2 graphs using RDKit and Networkx

gitcourse

Repo for Git course

marcossantanaioc

mlmetrics

A collection of metrics for machine learning validation.

molcluster

molgraph

A collection of tools to train neural networks on molecular graphs

mpn

Graph Neural Networks for Quantum Chemistry

mpnn_gilmer

Open source implementation of "Neural Message Passing for Quantum Chemistry"

qsar_ad

Applicability domain for QSAR models

resume

web-development-projects

This repo contains some projects I used to train HTML/CSS/Java skills.