Anna Doner's repositories
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
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chemprop
Message Passing Neural Networks for Molecule Property Prediction
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RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
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ReactionMechanismSimulator.jl
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
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sedre
A lightweight parser for computational quantum chemistry
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