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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

2.92x
Quality

82%

Does it follow best practices?

Impact

76%

2.92x

Average score across 3 eval scenarios

SecuritybySnyk

Passed

No findings from the security scan

SKILL.md
Quality
Evals
Security

Evaluation results

88%

86%

Lead Compound Characterization Pipeline

Multi-workflow property pipeline with cofolding

Criteria
Baseline
With context

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%

56%

36%

Molecular Property Screening for Drug Candidate Prioritization

RDKit-native API and batch processing

Criteria
Baseline
With context

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%

86%

30%

Virtual Screening Campaign Against a Kinase Target

Protein-ligand docking workflow setup

Criteria
Baseline
With context

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%

Repository
wu-yc/LabClaw
Evaluated
Agent
Claude Code
Model
Claude Sonnet 4.6

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