Loading skill
Install any skill in seconds. Free to start, no credit card required.
Get Started Free →brycewang-stanford/cactus-cheminformatics-guide
PNNL cheminformatics LLM agent for molecular analysis
Passed 22 of 22 test cases with the skill, and 8 of 22 without it.
and 16 more in the full report
14 fixed8 passed either way0 still failing0 broke
Tokens, turns and time describe resource use, not a dollar price.
One of 14 test cases the skill fixed. Same model, same prompt, with and without the skill.
What is the exact python module import statement required to use ChemAgent in CACTUS?
| Checked | Without skill | With skill |
|---|---|---|
| The code imports ChemAgent using from cactus import ChemAgent. | Missed | Passed |
The instructions your model reads when the skill loads.
CACTUS is a cheminformatics LLM agent developed at Pacific Northwest National Laboratory (PNNL) that provides AI-assisted molecular analysis, property prediction, and chemical reasoning. It wraps RDKit, molecular databases, and ML models behind a conversational interface, enabling researchers to query molecular properties, perform similarity searches, and run cheminformatics workflows using natural language.
from cactus import ChemAgent
agent = ChemAgent(llm_provider="anthropic")
# Natural language chemistry queries
result = agent.ask(
"What is the molecular weight and LogP of aspirin? "
"Is it drug-like by Lipinski's rules?"
)
print(result.answer)
# Aspirin (CC(=O)Oc1ccccc1C(=O)O):
# MW: 180.16, LogP: 1.24
# Lipinski: PASS (MW<500, LogP<5, HBD=1≤5, HBA=4≤10)
# Molecular property calculation
props = agent.calculate_properties(
smiles="CC(=O)Oc1ccccc1C(=O)O",
properties=["mw", "logp", "tpsa", "hbd", "hba", "rotatable"],
)
print(props)
# Find similar molecules
similar = agent.similarity_search(
query_smiles="CC(=O)Oc1ccccc1C(=O)O", # Aspirin
database="chembl",
threshold=0.7, # Tanimoto similarity
max_results=10,
test cases passed, vs 8 / 22 without
More skills from the same source and nearby in the registry, with their headline benchmark lift.