Beast code in Giters

hesther's repositories

Scoring of shape and ESP similarity with RDKit

Language:Jupyter NotebookMIT189 8 19

Python package to atom map, correct and suggest enzymatic reactions

Language:PythonMIT3200

A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

Hierarchical template correction for chemical reactions

Language:PythonBSD-3-Clause12 20

Message Passing Neural Networks for Atomic/Bond Property Prediction

Language:PythonMIT700

Create and score extended Hasse diagrams

Language:PythonBSD-3-Clause6 1 1

Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argonne Nat Lab

Language:Jupyter NotebookMIT600

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Language:Jupyter NotebookMIT200

Language:HTML1 10

Test project for a workshop

Language:PythonBSD-3-Clause000

Various teaching materials

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