Pinned Repositories
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
molcluster
mpnn_gilmer
Open source implementation of "Neural Message Passing for Quantum Chemistry"
qsar_ad
Applicability domain for QSAR models
marcossantanaioc's Repositories
marcossantanaioc/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
marcossantanaioc/molcluster
marcossantanaioc/cheminftools
A collection of tools for daily cheminformatics tasks.
marcossantanaioc/qsar_ad
Applicability domain for QSAR models
marcossantanaioc/chemlearn
Applied machine learning for computational chemistry
marcossantanaioc/fiocruzcheminformatics
marcossantanaioc/mpnn_gilmer
Open source implementation of "Neural Message Passing for Quantum Chemistry"
marcossantanaioc/100dayscode
100 days of code course
marcossantanaioc/denovo_design
marcossantanaioc/GED
Computes the graph edit distance between 2 graphs using RDKit and Networkx
marcossantanaioc/gitcourse
Repo for Git course
marcossantanaioc/marcossantanaioc
marcossantanaioc/mlmetrics
A collection of metrics for machine learning validation.
marcossantanaioc/molgraph
A collection of tools to train neural networks on molecular graphs
marcossantanaioc/mpn
Graph Neural Networks for Quantum Chemistry
marcossantanaioc/resume
marcossantanaioc/web-development-projects
This repo contains some projects I used to train HTML/CSS/Java skills.