hesther Goto Github PK
Type: User
hesther's Projects
chemprop-atom-bond
Message Passing Neural Networks for Atomic/Bond Property Prediction
ehreact
Create and score extended Hasse diagrams
enzymemap
Python package to atom map, correct and suggest enzymatic reactions
espsim
Scoring of shape and ESP similarity with RDKit
hesther.github.io
molssi_best_practices
Test project for a workshop
rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
reactiondatabase
A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
rxn_workshop
Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argonne Nat Lab
teaching
Various teaching materials
templatecorr
Hierarchical template correction for chemical reactions
test
test
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