ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Status Tracking: `chemprop` and ML Thermochemistry Prediction #2559

Open JacksonBurns opened 8 months ago

JacksonBurns commented 8 months ago

Summary:

This was the original PR where removing chemprop was started, and was eventually folded into #2553.

The eventual re-integration of chemprop will be dependent on the first stable release of v2 (and other steps mentioned in the first linked PR) detailed in this issue:

JacksonBurns commented 3 weeks ago

@KnathanM has agreed to start some basic feasability checks for the re-addition of Chemprop for thermochemistry prediction