Convert between IUPAC names, SMILES strings, and molecular formulas for chemical compounds. Supports structure validation, identifier interconversion, and cheminformatics data preparation for drug discovery and chemical research workflows.
SkillScore38Maintained
Automatic
◆Research pack
Last verified 7/26/2026
What it changes
Passed 9 of 24 test cases with the skill, and 1 of 24 without it.
Without skill4%
With skill38%
8 fixed1 passed either way15 still failing0 broke
Pass-rate lift
+33 pp
Tokens
+419%
Agent turns
0%
Response time
-41%
Model gemini-3.6-flashMeasured 7/26/2026v19 of 24 cases passed with skill
Tokens, turns and time describe resource use, not a dollar price.
What's inside
The instructions your model reads when the skill loads.
SKILL.md937 lines2 filesincludes scripts
Chemical Structure Converter
Interconvert between different chemical structure representations including IUPAC names, SMILES strings, molecular formulas, and common names. Essential for cheminformatics workflows, database standardization, and compound registration in drug discovery and chemical research.
Key Capabilities:
Multi-Format Conversion: Convert between IUPAC names, SMILES, InChI, and molecular formulas
SMILES Validation: Validate SMILES syntax for structural correctness
Batch Processing: Process multiple compounds for database standardization
Identifier Lookup: Retrieve all available identifiers for known compounds
Structure Standardization: Normalize chemical representations for consistency
When to Use
✅ Use this skill when:
Standardizing chemical databases with mixed naming conventions
Preparing compound libraries for virtual screening or cheminformatics analysis
Converting structures from publications (IUPAC names) to machine-readable formats (SMILES)
Validating SMILES strings before using in computational chemistry tools
Registering new compounds in chemical inventory systems
Matching compounds across different databases with different identifier types
Creating structure-activity relationship (SAR) tables with consistent formatting
❌ Do NOT use when:
Needing 3D structure generation or conformer search → Use molecular modeling software (RDKit, OpenBabel)
Performing quantum chemistry calculations → Use Gaussian, ORCA, or similar packages
Working with reaction schemes or multi-step synthesis → Use reaction planning tools