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UQ4DD: Uncertainty Quantification for Drug Discovery
Example code for "Ordinal Confidence Level Assignments for Regression Model Predictions"
ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology) an ontological framework and open-source software package provides an abstraction layer for human- and machine-read…
Practical Cheminformatics Tutorials
Search/browse interface and APIs for the Open Reaction Database
Chemical-Reaction-Aware Molecule Representation Learning
Software package for computer aided synthesis planning
Deep learning for molecules and materials book
Dash Okta Authentication
Official data repository for the Open Reaction Database
Data Apps & Dashboards for Python. No JavaScript Required.
PoC code to generate a structure depictions with partial pie charts centered on R group atoms
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Transform experimental data into ML ready datasets!
Schema for the Open Reaction Database
Lightweight, extensible data validation library for Python
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Data capture and experimental interfacing software for chemistry (part 1 of 2)