Introduction to r3dmol
In r3dmol: Create Interactive 3D Visualizations of Molecular Data

knitr::opts_chunk$set(
  collapse = TRUE,
  comment = "#>"
)

This is an R package that provides support for 3Dmol.js as a htmlwidgets.

Important: This package is still very early in its development stages. Please give the repository a star on Github if you find the package is useful. In addition, we need your feedback to improve the package, feel free to create an issue if you have any question or feature requirement. You are more than welcome to submit a PR to make any feasible improvements.

# install.packages("devtools")
devtools::install_github("swsoyee/r3dmol")

library(r3dmol)

# Set up the initial viewer
r3dmol(
  viewer_spec = m_viewer_spec(
    cartoonQuality = 10,
    lowerZoomLimit = 50,
    upperZoomLimit = 350
  ),
  id = "demo",
  elementId = "demo"
) %>%
  # Add model to scene
  m_add_model(data = pdb_6zsl, format = "pdb") %>%
  # Zoom to encompass the whole scene
  m_zoom_to() %>%
  # Set style of structures
  m_set_style(style = m_style_cartoon(color = "#00cc96")) %>%
  # Set style of specific selection (selecting by secondary)
  m_set_style(
    sel = m_sel(ss = "s"),
    style = m_style_cartoon(color = "#636efa", arrows = TRUE)
  ) %>%
  # Style the alpha helix
  m_set_style(
    sel = m_sel(ss = "h"), # Style alpha helix
    style = m_style_cartoon(color = "#ff7f0e")
  ) %>%
  # Rotate the scene by given angle on given axis
  m_rotate(angle = 90, axis = "y") %>%
  # Animate the scene by spinning it
  m_spin()

xyz <- "4
* (null), Energy   -1000.0000000
N     0.000005    0.019779   -0.000003   -0.157114    0.000052   -0.012746
H     0.931955   -0.364989    0.000003    1.507100   -0.601158   -0.004108
H    -0.465975   -0.364992    0.807088    0.283368    0.257996   -0.583024
H    -0.465979   -0.364991   -0.807088    0.392764    0.342436    0.764260
"

r3dmol(
  width = 400,
  height = 400,
  backgroundColor = "0xeeeeee",
  id = "demo_xyz",
  elementId = "demo_xyz"
) %>%
  m_add_model(
    data = xyz,
    format = "xyz",
    options = list(vibrate = list(frames = 10, amplitude = 1))
  ) %>%
  m_set_style(style = m_style_stick()) %>%
  m_animate(list(loop = "backAndForth")) %>%
  m_zoom_to()

benz <- "
     RDKit          3D

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.9517    0.7811   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    1.3329   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.5518    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -0.7811    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.3329    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -0.5518   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
M  END
$$$$"

r3dmol(id = "demo_sdf", elementId = "demo_sdf") %>%
  m_add_model(data = benz, format = "sdf") %>%
  m_set_style(style = m_style_stick()) %>%
  m_set_style(
    sel = m_sel(model = 0),
    style = m_style_stick(colorScheme = "cyanCarbon")
  ) %>%
  m_zoom_to()

Dynamic Styles

If you know some JavaScript, then you are able to write a function to set dynamic styles. The following code shows how to color atoms based on their positions. You can also use m_png() to convert the widget to a png image.

r3dmol() %>%
  m_add_model(data = pdb_1j72) %>%
  m_set_style(style = m_style_cartoon(
    colorfunc = "
        function(atom) {
          return atom.resi % 2 == 0 ? 'white' : 'green';
        }"
  )) %>%
  m_zoom_to() %>%
  m_png(width = 800)

Multiple Viewers

m1 <- r3dmol() %>%
  m_add_model(data = pdb_6zsl, format = "pdb") %>%
  m_zoom_to()

m2 <- m1 %>%
  m_set_style(style = m_style_cartoon(color = "spectrum"))

m3 <- r3dmol() %>%
  m_add_model(data = pdb_1j72, format = "pdb") %>%
  m_set_style(style = m_style_stick()) %>%
  m_zoom_to()

m4 <- m3 %>%
  m_set_style(style = m_style_sphere())

m_grid(
  viewer = list(m1, m2, m3, m4),
  rows = 2,
  cols = 2,
  control_all = TRUE,
  viewer_config = m_viewer_spec(
    backgroundColor = "lightblue"
  )
)