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Question for someone with knowledge of (computational?) chemistry: is MIT's Reaction Mechanism Generator[1] software (and associated database[2]) a step in this

by jka 4y ago

Question for someone with knowledge of (computational?) chemistry: is MIT's Reaction Mechanism Generator[1] software (and associated database[2]) a step in this direction? [1] - https://reactionmechanismgenerator.github.io/RMG-Py/index.html https://reactionmechanismgenerator.github.io/RMG-Py/index.ht... [2] - https://rmg.mit.edu/database/ https://rmg.mit.edu/database/

gilleain 4y ago
As with the other question, above - I think this paper proposes a database of known (experimentally verified?) reactions, rather than predicted ones. Guess they should have been clearer. RMG predicts likely reactions based on chemical kinetics, which might also make a useful database itself - or link to the experimental one, of course.
- jka 4y ago
  Got it, that makes sense - thank you!