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Molecular Formula Computation from Structure

Agent skill
1 skill

Use when processing tandem MS/MS libraries in mgf format (such as GNPS) that lack a Molecular Formula (MF) field but contain valid SMILES strings. The computed formulas are required before combining libraries or writing them to msp format for MS-DIAL compatibility.

Install with
Claude CodeCodexCursorGitHub CopilotGemini CLI

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

Skill stats

Skills1CategoryScience & researchStars0

About this skill

Use when processing tandem MS/MS libraries in mgf format (such as GNPS) that lack a Molecular Formula (MF) field but contain valid SMILES strings. The computed formulas are required before combining libraries or writing them to msp format for MS-DIAL compatibility.

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
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About this listing

Category
Science & research
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.
Molecular Formula Computation from Structure | Agent Skills Atlas