AtomFlow-AI / MoleCode
Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.
Why this job: works in the areas we cover, but does not say which job it does
What it does
A molecule is a graph: atoms are nodes, bonds are edges, and chemistry emerges from the topology. Yet large language models are almost always fed molecules as *linear strings* like SMILES, where the graph is implicit — connectivity is positional, branches are syntactic, and rings hide inside index digits. Before an LLM can do any chemistry, it must first *reconstruct the graph from the syntax*, spending reasoning budget on structural bookkeeping.
Get started
pip install molecode
# from PyPI — pulls in rdkit + networkx- Maintenance
- Active
- Last commit 5 months ago
- Stars
- 310
- +1 this week
- Licence
- MIT
- Allows business use
- Downloads for
- None listed
- No release files
- Latest version
- None yet
- No releases
- Built with
- Python
- 100% of the code
Is it looked after?
- Contributors
- 0
- Last 90 days
- Issues
- None
- No issues filed
- Pull requests
- 1 merged
- 3 waiting
- Releases
- None
- Never published
- No contributing guide
- No security policy
- No code of conduct
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More: languages, topics and project record
Languages
- Python 100%
Topics
- ai-agent
- ai-for-science
- chemistry
- coding-agent
- language-model
- large-language-models
- llm
- molecode
- molecular-modeling
- molecular-structures
- molecule
- representation
Project record
- JobOther AI tools
- StatusListed
- Commits30
- Forks11
- Watching1
- Stars in 28 days+5
- CreatedMay 30, 2026
- First seen by usNov 7, 2026
- CheckedNov 7, 2026