Journal of Cheminformatics
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- ontorxn_tools Public
Chemical reaction network knowledge graphs: the OntoRXN ontology (copied from https://gitlab.com/dgarayr/ontorxn_tools.git)
- ontorxn Public
Chemical reaction network knowledge graphs: the OntoRXN ontology (copy of https://gitlab.com/dgarayr/ontorxn)
- compound-registration-pipeline Public
canSAR chemistry registration and standardization pipeline (replicated from https://gitlab.icr.ac.uk/cansar-public/compound-registration-pipeline)
- Off-target-P-ML Public
This repository contains the necessary scripts to derive off-target models through (1) A neural network framework based on Keras and Tensorflow (2)An autmomated machine learning framework based on AutoGluon
- Imputation_Paper Public
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction
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