MolDraw Learn

How to compare two molecules for similarity

Beginner 4 min 2 steps

Short answer: Draw benzene and toluene, then compare them with the Compare plugin.

You will learn to: Draw two related molecules; Read a Tanimoto score.

1 Watch demo2 Try in editor

Watch the demo

Two molecules in about 15 seconds.

The steps in text

Step 1: Draw benzene and toluene

  1. Place a benzene ring on the left.
  2. Place another one on the right.
  3. Add a single bond to the top of the right ring.

Step 2: Compare them

  1. Open the full editor in a new tab.
  2. Sign in. Install Compare Molecules from Settings, Plugins.
  3. Draw benzene. Open the Compare tab. Click Add canvas.
  4. Type Cc1ccccc1 toluene in the SMILES box. Click Add SMILES.
  5. Come back and click

Try it in the editor

The full MolDraw editor opens here. It loads when you open this tab.

Questions and answers

What is a Tanimoto score?

A number from 0 to 1. A score of 1 means the fingerprints are the same.

Can I compare many molecules?

Yes. Add one SMILES per line.

For more detail, read the guide in the docs.