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.
Virtual Reality Learning Environment to support students' abilities to extract, represent, and predict stereochemical outcomes for Diels-Alder reactions.
Code to reproduce experiments of "Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation"
Code to reproduce experiments of "StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs"
Metal-aware molecular fingerprints for transition metal complexes, with coordination stereochemistry (cis/trans, fac/mer, Δ/Λ).
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