ChemSearch

Chemical substructure search plugin

Vault-wide chemical substructure search and inventory management. Perform vault-wide substructure searches, track physical container stock.

✨ Features

1. 🧬 Substructure & Inventory Search

• Substructure Search: Draw a chemical fragment in Ketcher and search your entire Obsidian vault for any Markdown files containing matching SMILES strings.
• Search Portal: Quickly search your vault's metadata (Name, Synonym, CAS, Barcode) to locate physical containers in your inventory.

2. 🧪 Chemical Inventory Manager

Add physical containers to your local database without relying on external web portals:

• Safety Data Linking: Automatically fetches safety data and PubChem CIDs to generate Laboratory Chemical Safety Summary (LCSS) links.
• Smart Auto-Complete: Dynamically scans existing inventory files to offer dropdown suggestions for previous Locations and Suppliers.
• Dataview & Bases Ready: Saves containers as native Markdown files tagged with #inventory and populated with structured YAML metadata (CAS, Barcode, Location, Supplier, Expiry).
• Offline Calculations: Computes Molecular Weight and Exact Formula offline directly from SMILES.

3. ⚡ Offline Tools

Run essential calculations instantly without an internet connection using the built-in offline atomic weight engine:

• Exact Mass (MS) Calculator: Generates precise monoisotopic masses for mass spectrometry.
• Elemental Analysis (%CHNOS): Formats combustion analysis text (e.g., Calcd for C7H8: C, 91.25; H, 8.75. Found: [ ]).
• Experimental Boilerplate: Generates standard ACS-style experimental sections.
• Electrolysis Calculator: Calculates Charge Passed ($Q$), theoretical yields, and Faradaic Efficiency (FE) for electrochemistry experiments.

📋 Requirements

To use the structural drawing features (Substructure Search), you must install one of the compatible chemical drawing plugins:

• ChemEdit (Desktop optimized)
• ChemEdit Universal (Desktop & Mobile compatible)

If a drawing plugin is not installed, ChemSearch will fall back to accepting manual SMILES string inputs.

📊 Example: Dataview Integration

Because ChemSearch saves your inventory with structured YAML and the #inventory tag, you can build powerful dashboards using the Dataview plugin.

View your entire inventory:

TABLE cas AS "CAS No.", supplier AS "Supplier", container_size AS "Size", mw AS "MW"
FROM #inventory
SORT name ASC

Track expiring reagents:

TABLE expiry_date AS "Expiry", location AS "Location"
FROM #inventory
WHERE expiry_date != null
SORT expiry_date ASC

📥 Installation

Manual Installation:

1. Download the latest main.js, manifest.json, and styles.css (if applicable) from the Releases page.
2. Create a folder named chemsearch inside your vault's .obsidian/plugins/ directory.
3. Place the downloaded files into that folder.
4. Reload Obsidian and enable ChemSearch in your Community Plugins settings.

🏆 Acknowledgements

• OpenChemLib for offline molecular parsing and substructure search algorithms.
• PubChem PUG REST and NIH CACTUS for web chemical identifier resolution.

🔬 Related Chemistry Plugins

ChemSearch focuses on substructure searching, inventory management, and offline chemoinformatics. Depending on your workflow, you may also find these Obsidian plugins useful:

📄 License

MIT License.