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Smiles Structure Annotation from Molfiles

Agent skill
1 skill

Use when you have a mass spectral library in MSP format (e.g., from NIST, SWGDRUG, or other sources) exported alongside a folder of MOL files, and you need to populate the SMILES field in each library record to enable structure-based filtering, annotation, or downstream MS-DIAL analysis.

Install with
Claude CodeCodexCursorGitHub CopilotGemini CLI

Supported by the Atlas install prompt. Skill-specific requirements vary.

Skill stats

Skills1CategoryGeneralStars0

About this skill

Use when you have a mass spectral library in MSP format (e.g., from NIST, SWGDRUG, or other sources) exported alongside a folder of MOL files, and you need to populate the SMILES field in each library record to enable structure-based filtering, annotation, or downstream MS-DIAL analysis.

Quick start

  1. Copy the install prompt. Use the green button above this README.
  2. Send it to your agent. Paste it into your coding agent’s chat and send.
  3. Review the setup. Your agent checks the skill’s instructions, requirements, and installation scope.
Review, license & listing details
Review the source before using this skill

This is an imported listing. We haven’t certified its safety, license, or compatibility. Skills may include executable scripts.

Automated security scan: Partial

Only SKILL.md was scanned. Supporting files and scripts were not checked. No safety grade has been assigned.

0 potential findings · Scanned 11/4/2026 · Scanner 0.2.1

Content SHA-256: eefbd899949dea9eefaa5c3dfbdafa0b265c24294b4e3170f51a223252fb8a34

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About this listing

Category
General
Reported license
Apache-2.0
Listing language (estimated)
English
Review status
Not individually reviewed
Agent compatibility
Atlas installation supports Claude Code, Codex, and Cursor. Skill-specific dependencies and features are checked during setup.