ipyspeck

A Jupyter Widget for rendering beautiful molecular structures using Speck.

Latest Release
PyPI Downloads

About

Speck is a molecule renderer with the goal of producing figures that are as attractive as they are practical. Express your molecule clearly and with style.

ipyspeck brings Speck to Jupyter Notebook and JupyterLab: ambient-occlusion rendering of atoms and bonds, protein and nucleic-acid cartoons, molecular surfaces (optionally transparent), metallic and glossy materials, shadows, depth fog, highlighting, trajectories, unit cells and high-resolution image and animation export. The same viewer is available for Streamlit as stspeck.

Version Compatibility

⚠️ IMPORTANT: Version Compatibility Notice

ipyspeck 0.8.x requires:

• Jupyter Notebook 6 or JupyterLab 3 / 4
• ipywidgets 7 or 8
• Python >= 3.8

For older environments, use ipyspeck 0.6.x:

• JupyterLab 2.x → use ipyspeck<0.7
• ipywidgets < 7.0 → use ipyspeck<0.7
• Python < 3.8 → use ipyspeck<0.7

Migration Notes:

• Version 0.8.0 works with Classic Notebook 6 and JupyterLab 3 and 4, on ipywidgets 7 and 8
• Version 0.7.0+ uses the modern JupyterLab 3+ federated extension system
• Version 0.7.0+ supports both ipywidgets 7.x and 8.x with backward compatibility
• Version 0.7.0+ uses Lumino (LuminoJS) instead of deprecated PhosphorJS

Installation

Standard Installation

For JupyterLab 3+ and ipywidgets 7+:

pip install ipyspeck

That's it! The extension will be automatically enabled in JupyterLab 3+.

Legacy Installation (JupyterLab 2.x)

For older JupyterLab versions:

pip install "ipyspeck<0.7"
jupyter nbextension enable --py --sys-prefix ipyspeck
jupyter labextension install ipyspeck

Development Installation

For developers who want to contribute:

git clone https://github.com/denphi/speck.git
cd speck/jupyter
npm install && npm run build
pip install -e .

Usage

Quick start

from ipyspeck import Speck

Speck.from_pdb_id("4HHB")                  # RCSB entry, shown as a cartoon
Speck.from_alphafold("Q8W3K0")             # AlphaFold model, colored by confidence
Speck(data=open("molecule.xyz").read())    # any XYZ / extended XYZ / PDB text

Every setting below is a constructor argument and can also be changed live (w.surface = True). The toolbar in the top right switches styles, toggles cartoon, surface and ligands, sets standard views, cycles color schemes and saves a PNG. Set the size with w.layout.height = "500px".

Cartoons, surfaces and ligands

w = Speck.from_pdb_id("4HHB", cartoonColor="chain")   # 'ss', 'chain', 'rainbow', 'plddt' or '#rrggbb'
w.surface = True                  # solvent-excluded molecular surface
w.surfaceOpacity = 0.3            # see the cartoon and ligands through it
w.cartoonAtoms = "sidechains"     # also 'ligands' (default), 'all', 'none'
w.ligands = False                 # hide ligands in any view

Looks, lighting and materials

w.apply_preset("cover")           # default, matte, glossy, toon, cover, metal, glass
w.shadows = 0.6                   # cast shadows from the key light
w.fog = 0.4                       # depth cue toward fogColor
w.rim = 0.3                       # rim light along silhouettes
w.specular, w.gloss = 0.5, 0.7    # highlights
w.metallic, w.metallicAtoms = 1.0, "metals"   # shiny metals, matte organics
w.outline, w.outlineColor = 0.5, "#2d2466"

Macro look (depth of field)

Blur grows with the distance to the focal plane and with zoom, like a macro lens: zoom in on a detail and keep it sharp with dofFocus.

w = Speck.from_pdb_id("4HHB", cartoon=True, highlight={"resName": "HEM", "chain": "A"})
w.dofFocus = {"resName": "HEM", "chain": "A"}   # stays in focus as you rotate
w.dofStrength = 1.2                              # 1 - 2 for a macro look (max 3)

Highlighting

w.highlight = {"resName": "HEM"}   # keys: index, chain, resName, resSeq, name, element, ligands
w.highlight = {"chain": "A", "resSeq": ["40-60"]}
w.highlightScale = 1.3
w.ghost = 0.6                      # fade everything else

Figures and animations

w.save_image("figure.png", width=3000)                 # supersampled PNG, up to 4096 px
w.save_animation("turn.gif", frames=60)                # turntable; .mp4 needs imageio
w.save_animation("traj.mp4", mode="trajectory")        # every frame of the data
saved = w.camera                                       # ...later: w.camera = saved

Exports render in the browser after the cell finishes; the file appears a moment later.

Structures from Python

Speck.from_file("structure.pdb")
Speck.from_ase(atoms)              # ase.Atoms or a list (trajectory); periodic cells shown
Speck.from_rdkit(mol)              # needs 3D coordinates (AllChem.EmbedMolecule)
Speck.from_pymatgen(structure)     # Structure (with its cell) or Molecule

Multi-frame XYZ and multi-model PDB data are trajectories: set w.frame, or display w.trajectory_controls() for a play button and slider.

See example/showcase.ipynb for a tour of every feature.

Streamlit

The same viewer and settings are available for Streamlit apps in the separate stspeck package:

pip install stspeck

import stspeck
stspeck.speck(**stspeck.fetch_alphafold("Q8W3K0"), preset="cover", height=500)

Features

• 🎨 Publication-quality rendering: ambient occlusion, shadows, fog, rim light, outlines
• 🧬 Protein and nucleic-acid cartoons with computed or file secondary structure
• 🫧 Molecular surfaces, optionally transparent, colored by element, chain, residue or pLDDT
• ✨ Glossy and metallic materials, with metal-only reflections for nanoparticles and crystals
• 🔦 Highlighting and ghosting of any atom selection
• 🎞️ Trajectories, unit cells, and high-resolution image, GIF and MP4 export
• 🧪 Loaders for RCSB, AlphaFold DB, ASE, RDKit and pymatgen
• 🔌 Jupyter Notebook 6, JupyterLab 3 and 4, ipywidgets 7 and 8; Streamlit via stspeck

Gallery

Rendered with ipyspeck (see example/showcase.ipynb for the settings behind these looks).

Macro photography (depth of field)

Gold nanoparticle, 923 atoms	Copper surface	Heme in hemoglobin (4HHB)
Imatinib in ABL kinase (1IEP)	Nucleosome DNA (1KX5)	AlphaFold RPP7 repeat domain

Proteins and complexes

AlphaFold RPP7, by pLDDT	Hemoglobin, glass surface (4HHB)	SARS-CoV-2 spike (6VXX)
IgG antibody (1IGT)	Green fluorescent protein (1EMA)	GroEL–GroES chaperonin (1AON)
KcsA K⁺ channel (1BL8)	CRISPR-Cas9 with guide RNA (4OO8)	HIV protease + saquinavir (1HXB)
Streptavidin–biotin (1STP)	Myoglobin, toon style (1MBN)	Collagen triple helix (1BKV)
Ubiquitin surface (1UBQ)

Nucleic acids

Nucleosome (1KX5)

Transfer RNA (1EHZ)

G-quadruplex with K⁺ (1KF1)

Chemistry and materials

Gold–thiolate cluster	Copper crystal and unit cell	SrTiO₃ perovskite
MoS₂ monolayer	Graphene	Carbon nanotube
C₆₀ buckminsterfullerene	Taxol (paclitaxel)	Chlorophyll a
Caffeine

Development

The widget lives in jupyter/; the renderer and viewer it shares with stspeck live in core/ and are built first.

cd jupyter
npm install
npm run build          # core, TypeScript, notebook and lab extensions (dev)
npm run build:prod     # production build
npm test               # model unit tests
pip install -e .

License

BSD-3-Clause

Author

Daniel Mejia (Denphi) - denphi@denphi.com

Links

• GitHub Repository
• PyPI Package
• Issue Tracker