José Teófilo Moreira Filho's repositories
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Applicability Domain
blog-1
Blog of cast42
CAMDA-DILI
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
chembl_multitask_model
Target prediction multitask neural network
ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
chemprop
Message Passing Neural Networks for Molecule Property Prediction
course
drugdesign.org source of truth
dmol-book
Deep learning for molecules and materials book
ESP_DNN
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
exmol
Explainer for black box models that predict molecule properties
explainable_qsar
A Binder-compatible repo for explainable QSAR
metstab-shap
Analyse metabolic stability predictions using SHapley Additive exPlanations.
multitask-toxicity
Repository for Multitask Toxicity with Contrastive Explanation
OpenChatPaper
Yet another paper reading assistant based on OpenAI ChatGPT API. An open-source version that attempts to reimplement ChatPDF. A different dialogue version of another ChatPaper project.
python_knime_nodes
temporary, for testing and development
rdkitugm2023_hackathon
code for RDKitUGM Hackathon
RSC_OpenScience_Standardization_202104
Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
shap-clustering
How to use SHAP values for better cluster analysis
what_do_mol_prop_look_like
What do molecular properties look like?