stereochemistry

Here are 3 public repositories matching this topic...

qcscine / molassembler

Chemoinformatics toolkit with support for inorganic molecules

chemistry graph-algorithms molecule data-structures chemoinformatics molecule-builder conformer-generator stereochemistry

Updated Oct 9, 2025
C++

eecheve / VRxn

Star

Virtual Reality Learning Environment to support students' abilities to extract, represent, and predict stereochemical outcomes for Diels-Alder reactions.

organic-chemistry vr-learning-environments stereochemistry diels-alder

Updated Nov 3, 2023
C#

abinittio / Insilico-Drug-Discovery-Toolkit

Star

Comprehensive ADMET prediction platform: monoamine transporter classification (0.974 AUC), abuse liability, hERG cardiotoxicity, CYP450 metabolism.

cheminformatics pytorch drug-discovery gnn streamlit stereochemistry admet-prediction

Updated Feb 22, 2026
Python

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