Am I the first one to try to visualize protein structures using Plotly?
Personally, I think the hitherto most powerful and elegant protein structure visualization tool is SwissPdbViewer (a.k.a. DeepView), which is tightly linked to SWISS-MODEL. Apparently it’s used as a web application, but it is not written in JS. It is not open source, and it’s 32-bit architecture makes it obsolete on modern 64-bit computers.
Plotly has an open source graphing library with APIs for R, Python and JS, of which the R API highly compatible with the renowned
ggplot2 package. This means you can make ggplots in R and convert them into interactive svg images for web with one line of code!
Apart ggplot conversion, Plotly also provides its own suite of plotting functions in its R API, many of which are specifically suited for web application (e.g. 3D support).
Given its simplicity and rich APIs, I think Plotly might be used as a framwork for plotting protein structures. In this preliminary experiment, I plotted the atoms of a protein structure (written in a PDB file) as dots with Plotly in R, and rendered them into HTML widgets in Rmarkdown, so that the plots shown below are interactive!
library(tidyverse) library(plotly) library(Rpdb)
x <- read.pdb('/Users/tianyishi/Desktop/sample.pdb') pdb <- as_tibble(x$atoms) %>% mutate(charge = ifelse(resname %in% c('LYS', 'ARG', 'HIS'), 'basic', ifelse(resname %in% c('ASP', 'GLU'), 'acidic', 'neutral'))) pdb %>% plot_ly(x = ~x1, y = ~x2, z = ~x3, color = ~charge, colors = c('red', 'blue', 'grey')) %>% add_markers()
pdb %>% plot_ly(x = ~x1, y = ~x2, z = ~x3, color = ~resname) %>% add_markers()