molviewer

2D and 3D molecular visualization for Jupyter, Colab, and Streamlit.

Install

pip install molviewer

Quick Start

import molviewer

# 2D drawing
molviewer.draw("CC(=O)Oc1ccccc1C(=O)O")
molviewer.draw(["CCO", "c1ccccc1"], legends=["Ethanol", "Benzene"])

# 3D viewing — py3Dmol
molviewer.view3d("CC(=O)Oc1ccccc1C(=O)O", style="stick")
molviewer.view3d("CC(=O)Oc1ccccc1C(=O)O", style="ball_and_stick", spin=True)

# 3D viewing — Speck (ambient occlusion)
molviewer.view3d("CC(=O)Oc1ccccc1C(=O)O", style="speck")
molviewer.view3d("CC(=O)Oc1ccccc1C(=O)O", style="speck", preset="houkmol")
molviewer.view3d("CC(=O)Oc1ccccc1C(=O)O", style="speck", preset="toon")
molviewer.view3d("CC(=O)Oc1ccccc1C(=O)O", style="speck", preset="licorice")

Speck Presets

Custom Parameters

molviewer.view3d("CCO", style="speck", atom_scale=0.6, ao=0.9, outline=1.0)

Parameters: atom_scale, bond_scale, ao, brightness, outline, bonds.

Attribution Maps

import molfp
import molviewer

result = molfp.interpret(smiles, activities, fp_type="maccs")
molviewer.draw_attribution("CC(=O)Oc1ccccc1C(=O)O", result, style="highlight", save="attr.png")
molviewer.draw_attribution("CC(=O)Oc1ccccc1C(=O)O", result, style="contour", save="attr.png")

License

MIT