Chemoinformatics toolkit with support for inorganic molecules
Python Library for graph representation of molecules and reactions with a focus on Stereochemistry
Integrated ADMET platform: monoamine transporter (DAT/NET/SERT) classification, abuse liability, hERG, CYP450 and BBB, with a SMARTS pharmacology rules engine. Transporter ROC-AUC 0.968, scaffold split, in-dataset.
Code to reproduce experiments of "StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs"
Code to reproduce experiments of "Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation"
Virtual Reality Learning Environment to support students' abilities to extract, represent, and predict stereochemical outcomes for Diels-Alder reactions.
Metal-aware molecular fingerprints for transition metal complexes, with coordination stereochemistry (cis/trans, fac/mer, Δ/Λ).
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