🔍 ChemSearch

Chemical substructure search plugin

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

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✨ 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.

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📋 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.

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📊 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

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📥 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.

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🏆 Acknowledgements

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

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🔬 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:

Plugin	Description
ChemEdit	Native chemical structure editor and viewer powered by Ketcher and SmilesDrawer.
ChemEdit Universal	Cross-platform (Desktop & Mobile) chemical structure editor.
Chem	Render SMILES structures locally using SmilesDrawer and RDKit.js.
LaTeX Suite	Makes writing chemistry equations easier with LaTeX packages such as mhchem and chemfig.
TikZJax	Render TikZ diagrams directly inside Obsidian, including figures created with chemfig.

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📄 License

MIT License.