automation

KinBot

Automated reaction pathway search for gas-phase molecules
64 stars22 forksPythonUpdated 10/22/2026100% free · open source
What it does

KinBot automatically discovers gas‑phase reaction pathways for a given molecule by running quantum‑chemistry calculations and building a reaction network.

When to use it
  • •You need to explore possible decomposition or combustion mechanisms for a small organic compound before lab testing.
  • •You want to generate a list of plausible elementary steps to feed into kinetic modeling software (e.g., ChemKin).
  • •You are comparing catalyst‑free vs. catalyzed pathways and need a systematic, unbiased search of transition states.
Ready-to-paste prompt
kinbot -i ethanol.yaml   # searches all low‑energy gas‑phase pathways for C2H5OH at 1000 K using ORCA as the quantum chemistry backend
Heads up: KinBot does not perform quantum calculations itself; you must have a supported quantum‑chemistry package (e.g., ORCA, Gaussian) installed and its executable reachable via the `ORCA_CMD` (or `GAU_CMD`) environment variable, otherwise the run will abort.
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Claude Code
mkdir -p ~/.claude/skills/kinbot && curl -fsSL https://workflowstacks.com/api/skills/kinbot/claude-skill -o ~/.claude/skills/kinbot/SKILL.md
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What's inside — free to inspect

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8
top-level files
4
folders
110.6M
source size
Other
license
Key files
conda_build_config.yaml
README.md
File tree
examples/
graphics/
kinbot/
tests/
__init__.py
.gitignore
conda_build_config.yaml
LICENSE
meta.yaml
pyproject.toml
README.md
RELEASE_NOTES.md
Quick Actions
Details
Creator
zadorlab
Language
Python
Category
automation
Published
7/17/2018

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