chemical-structure-converter
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.
Best for chemical research labsWorks with GitHubLow risk
⌘source
- author
@LeoYeAI- language
- Python
★2kstars
306forks
May 6, 2026
✦overview.md
Key Features
- ·Multi-format conversion (IUPAC, SMILES, InChI, formula)
- ·SMILES validation for structural correctness
- ·Batch processing for database standardization
- ·Identifier lookup for known compounds
- ·Structure standardization for consistency
Use Cases
- →Standardizing chemical databases with mixed naming conventions
- →Preparing compound libraries for virtual screening
- →Converting structures from publications to machine-readable formats
- →Validating SMILES strings before computational analysis
Best for
- ✓chemical research labs
- ✓drug discovery teams
- ✓database curators
Not ideal for
- !manual one-off conversions
- !non-chemical projects
FAQs
name
chemical-structure-converter
description
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.
license
MIT
allowed-tools:["Read","Write","Bash","Edit"]
metadata:{"skill-author":"AIPOCH"}
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
$install
1-click copynpx skills add LeoYeAI/openclaw-master-skills --skill chemical-structure-converterSafety assessment
★
Clarity score
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3/ 5
goodMostly clear, but there are still a few confusing or poorly structured parts.
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Actionability score
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3/ 5
mediumPartially actionable with several concrete steps, but still missing important details.