Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.
82
82%
Does it follow best practices?
Impact
76%
2.92xAverage score across 3 eval scenarios
Passed
No findings from the security scan
Multi-workflow property pipeline with cofolding
Package name
0%
100%
stjames molecule creation
0%
100%
pKa workflow
0%
100%
Optimization workflow
0%
100%
Conformer workflow
0%
100%
Result retrieval: wait + fetch
0%
0%
Status check before data access
20%
100%
Batch status polling
0%
100%
Cofolding model selection
0%
100%
Cofolding confidence scores
0%
100%
Correct pKa result key
0%
100%
RDKit-native API and batch processing
Package name
0%
100%
Env var authentication
50%
100%
RDKit-native pKa API
0%
0%
RDKit-native conformers API
0%
0%
Batch processing
0%
0%
Molecule name lookup
0%
100%
Folder organization
40%
100%
Per-molecule error handling
84%
100%
Protein-ligand docking workflow setup
Package name
100%
100%
Env var authentication
100%
100%
Protein from PDB
100%
100%
Protein sanitization
0%
100%
Pocket dict format
0%
100%
Protein UUID passed
0%
100%
Batch docking for screening
100%
0%
Result retrieval pattern
66%
100%
Project/folder organization
100%
100%
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