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v1.0.0 — RDKit for Excel: Cheminformatics in Every Cell

17 Mar 13:54
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v1.0.0
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v1.0.0 — RDKit for Excel: Cheminformatics in Every Cell Latest
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🎉 First Release — RDKit for Excel

Bring the power of RDKit cheminformatics directly into Microsoft Excel — no Python environment, no scripts, no copy-pasting into external tools. Everything runs inside Excel as an Office JS add-in.

✨ What's New

Excel Custom Formulas

Use cheminformatics directly in cells — just like any built-in Excel function. All formulas accept a SMILES string (or a cell reference to one) and update live.

Formula Returns
=CHEM.MW(A2) Molecular weight (Da)
=CHEM.LOGP(A2) Lipophilicity (LogP)
=CHEM.TPSA(A2) Topological polar surface area
=CHEM.HBD(A2) Hydrogen bond donor count
=CHEM.HBA(A2) Hydrogen bond acceptor count
=CHEM.LIPINSKI(A2) Lipinski Rule of 5 — PASS / FAIL
=CHEM.QED(A2) Quantitative estimate of drug-likeness (0–1)
=CHEM.SCAFFOLD(A2) Murcko scaffold SMILES
=CHEM.SMI2IMAGE(A2) Renders a 2D structure image into the calling cell

Bulk Operations (Task Pane)

Select a column of SMILES strings and run batch workflows with a single click:

  • Compute Properties — writes MW, LogP, TPSA, HBD, HBA, RotBonds, Lipinski, and QED into adjacent columns, aligned row-by-row. Header rows (e.g. SMILES) are automatically skipped.
  • Embed Structure Images — renders each SMILES as a 250×200 px PNG and embeds it directly into its cell. Rows and columns are auto-resized to fit the image exactly.

🚀 Getting Started

  1. Sideload or install the add-in in Excel (see the README for step-by-step instructions).
  2. Open the RDKit task pane from the Insert → Add-ins menu.
  3. Start using =CHEM.* formulas in any cell, or select a SMILES column and use the bulk operation buttons.

📦 Requirements

  • Microsoft Excel (Desktop or Online) with Office JS add-in support
  • No additional Python or RDKit installation required — the cheminformatics engine runs entirely in the add-in

🐛 Known Limitations

  • Very large SMILES strings (>500 atoms) may render slowly in image mode.
  • =CHEM.SMI2IMAGE currently supports one image per cell; overlapping ranges are not yet handled automatically.

Powered by RDKit.js — the RDKit cheminformatics toolkit compiled to WebAssembly.

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