An IPython/Jupyter widget to interactively view molecular structures and trajectories. Utilizes the embeddable NGL Viewer for rendering. Support for showing data from the file-system, RCSB PDB, simpletraj and from objects of analysis libraries mdtraj, pytraj, mdanalysis, ParmEd, rdkit, ase, HTMD, biopython, cctbx, pyrosetta, schrodinger’s Structure

Should work with Python 2 and 3. If you experience problems, please file an issue.

Ask question about usage? Please post here

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Table of contents¶

Installation
Example
Showcase from users
Usage
Contributing
Command line
API doc
Interface classes
Changelog
FAQ
Website
Acknowledgment
License

Installation¶

Released version¶

Available on bioconda channel

conda install nglview -c bioconda
# might need: jupyter-nbextension enable nglview --py --sys-prefix

# if you already installed nglview, you can `upgrade`
conda upgrade nglview --force
# might need: jupyter-nbextension enable nglview --py --sys-prefix

Available on PyPI

pip install nglview==1.0.b2
jupyter-nbextension enable nglview --py --sys-prefix

Version Compatibility¶

nglview	ipywidgets
< 1.0	5.2.2
1.0	7.0

Notes¶

If you are using notebook v5.0, you need to increase the iopub_data_rate_limit to visualize big structure (e.g: solvated system)

jupyter notebook --NotebookApp.iopub_data_rate_limit=10000000

Development version¶

Requirement: ipywidgets >= 7.0.0, notebook >= 4.2

The development version can be installed directly from github:

notebook user¶

git clone https://github.com/arose/nglview
cd nglview
python setup.py install

# if you edit files in ./js folder, make sure to rebuild the code
cd js
npm install

# probably need to activate widgetsnbextension
# python -m ipykernel install --sys-prefix
# jupyter nbextension enable --py --sys-prefix widgetsnbextension
# jupyter nbextension enable --py --sys-prefix nglview

# tested with ipywidgets 5.2.2, notebook 4.2.1

jupyterlab user¶

HIGHLY EXPERIMENTAL. Things might not work as you are expecting.

# Please read its content before running
source devtools/nglview-jupyterlab.sh

Example¶

Notebooks: please see our Jupyter notebook examples
Simple demo for trajectory (take time to load): biomembrane

Showcase from users¶

Please check user examples. Feel free to contribute.

Usage¶

Open a notebook

jupyter notebook

and issue

import nglview
view = nglview.show_pdbid("3pqr")  # load "3pqr" from RCSB PDB and display viewer widget
view

A number of convenience functions are available to quickly display data from the file-system, RCSB PDB, simpletraj and from objects of analysis libraries mdtraj, pytraj, mdanalysis, ParmEd, rdkit, HTMD, biopython.

Function	Description
`show_file(path)`	Shows any NGL supported file formats (pdb, gro, mol2, sdf, dx, ..) in `path`
`show_pdbid(pdbid)`	Shows `pdbid` fetched from RCSB PDB
`show_simpletraj(struc_path, t raj_path)`	Shows structure & trajectory loaded with `simpletraj`
`show_mdtraj(traj)`	Shows `MDTraj` trajectory `traj`
`show_pytraj(traj)`	Shows `PyTraj` trajectory `traj`
`show_parmed(structure)`	Shows `ParmEd` structure
`show_mdanalysis(univ)`	Shows `MDAnalysis` Universe or AtomGroup `univ`
`show_rdkit(mol)`	Shows `rdkit` rdkit.Chem.rdchem.Mol
`show_ase(atoms)`	Shows `ase` Atoms
`show_asetraj(traj)`	Shows `ase` trajectory `traj`
`show_htmd(mol)`	Shows `HTMD` Molecules
`show_biopython(mol)`	Shows `Biopython` structural entities
`show_iotbx(mol)`	Shows `cctbx's iotbx` structure
`show_rosetta(pose)`	Shows `pyrosetta's Pose`

API¶

Representations¶

view.add_representation(repr_type='cartoon', selection='protein')

# or shorter
view.add_cartoon(selection="protein")
view.add_surface(selection="protein", opacity=0.3)

# specify color
view.add_cartoon(selection="protein", color='blue')

# specify residue
view.add_licorice('ALA, GLU')

# clear representations
view.clear_representations()

# update parameters for ALL cartoons of component 0 (default)
view.update_cartoon(opacity=0.4, component=0)

# remove ALL cartoons of component 0 (default)
view.remove_cartoon(opacity=0.4, component=0)

And many more, please check NGL website

Representations can also be changed by overwriting the representations property of the widget instance view. The available type and params are described in the NGL Viewer documentation.

view.representations = [
    {"type": "cartoon", "params": {
        "sele": "protein", "color": "residueindex"
    }},
    {"type": "ball+stick", "params": {
        "sele": "hetero"
    }}
]

The widget constructor also accepts a representation argument:

initial_repr = [
    {"type": "cartoon", "params": {
        "sele": "protein", "color": "sstruc"
    }}
]

view = nglview.NGLWidget(struc, representation=initial_repr)
view

Properties¶

# set the frame number
view.frame = 100

# parameters for the NGL stage object
view.parameters = {
    # "percentages, "dist" is distance too camera in Angstrom
    "clipNear": 0, "clipFar": 100, "clipDist": 10,
    # percentages, start of fog and where on full effect
    "fogNear": 0, "fogFar": 100,
    # background color
    "backgroundColor": "black",
}

# note: NGLView accepts both origin camel NGL keywords (e.g. "clipNear")
# and snake keywords (e.g "clip_near")

# parameters to control the `delay` between snapshots
# change `step` to play forward (positive value) or backward (negative value)
# note: experimental code
view.player.parameters = dict(delay=0.04, step=-1)

# update camera type
view.camera = 'orthographic'

# change background color
view.background = 'black'

Trajectory¶

# adding new trajectory
view.add_trajectory(traj)
# traj could be a `pytraj.Trajectory`, `mdtraj.Trajectory`, `MDAnalysis.Universe`,
# `parmed.Structure`, `htmd.Molecule` or derived class of `nglview.Trajectory`

# change representation
view.trajectory_0.add_cartoon(...) # equal to view.add_cartoon(component=0)
view.trajectory_1.add_licorice(...) # equal to view.add_licorice(component=1)

Add extra component¶

# Density volumes (MRC/MAP/CCP4, DX/DXBIN, CUBE)
# Or adding derived class of `nglview.Structure`
view.add_component('my.ccp4')

# add component from url
view.add_component('rcsb://1tsu.pdb')
# NOTE: Trajectory is a special case of component.

Mouse¶

# coot mouse style (https://en.wikipedia.org/wiki/Coot_(software))
view.stage.set_parameters(mouse_preset='coot')

Interaction controls¶

Display more than two widgets¶

# 1st cell
import ipywidgets
vbox = ipywidgets.VBox([view1, view2])
vbox # display

# 2nd cell
view1.sync_view()
view2.sync_view()

Show GUI¶

Notes: Unstable feature. See also

Movie making¶

Notes: Unstable feature.

from nglview.contrib.movie import MovieMaker
movie = MovieMaker(view, output='my.gif')
movie.make()

API doc¶

Command line¶

# open a notebook and import nglview
nglview

# Require installing pytraj (PR for other backends is welcome)
# open notebook, load `my.pdb` to pytraj's trajectory then display `view`
nglview my.pdb

# load density data
nglview my.ccp4

# open notebook, create trajectory with given topology `my.parm7` and trajecotry file `traj.nc`,
# then display `view`
nglview my.parm7 -c traj.nc

# load all trajectories with filename ending with 'nc'
# make sure to use quote " "
nglview my.parm7 -c "*.nc"

# open notebook, copy content from `myscript.py` then execute it
nglview myscript.py

# open notebook and execute 1st cell
nglview mynotebook.ipynb

# create a remote notebook
# just follow its instruction
nglview my.pdb --remote
nglview my.parm7 -c traj.nc --remote
nglview mynotebook.ipynb --remote

# demo (don't need pytraj)
nglview demo

# disable autorun the 1st cell of the notebook
nglview my.pdb --disable-autorun

# specify web browser
nglview my.pdb --browser=google-chrome

FAQ¶

Q&A

Website¶

Talks¶

Talks about NGL and nglview

Contributing¶

Join us here

Projects using NGLView¶

(Feel free to make a PR to add/remove your project here)

AMBER - A package of programs for molecular dynamics simulations of proteins and nucleic acids
mbuild - A hierarchical, component based molecule builder
deepchem - Deep-learning models for Drug Discovery and Quantum Chemistry
htmd - High throughput molecular dynamics simulations
Moleidoscope - Molecular kaleidoscope
ssbio - Tools for enabling structural systems biology
hublib - hublib is a Python library for the HUBzero science gateway platform.
molPX: ipython API to visualize MD-trajectories along projected trajectories
nanoribbon
ase: Atomic Simulation Environment
pida: Software for analyzing multiple protein-protein interaction docking solutions,
pytim
MobleyLab/drug-computing Educational materials for, and related to, UC Irvine’s Drug Discovery Computing Techniques course.

Acknowledgment¶

Funding: Hai Nguyen is supported by NIH Grant GM103297, “The Center for HIV RNA Studies” (2015 to 02-2017).
Many thanks to nglview contributors
dunovank/jupyter-themes: for oceans16 theme
base64-arraybuffer
ipywidgets

License¶

Generally MIT, see the LICENSE file for details.