get_molecule: Get Molecule

In raymolecule: Parse and Render Molecular Structures in 3D

Get Molecule

Description

Loads the structure of a molecule by fetching an SDF file from Pubchem, which can be piped to generate_full_scene

Usage

get_molecule(molecule)

Arguments

molecule

A character variable of a compound name or a numeric variable of an official compound ID

Value

List giving the atom locations and the connections between atoms.

Examples

if(run_documentation()) {
get_molecule("caffeine") %>%
  generate_full_scene() %>%
  render_model()
}
if(run_documentation()) {
#estradiol (aka estrogen)
get_molecule(5757) %>%
  generate_full_scene() %>%
  render_model()
}
if(run_documentation()) {
get_molecule("testosterone") %>%
  generate_full_scene() %>%
  render_model()
}
if(run_documentation()) {
get_molecule("aspirin") %>%
  generate_full_scene() %>%
  render_model()
}
if(run_documentation()) {
get_molecule("rutoside") %>%
  generate_full_scene() %>%
  render_model()
}
if(run_documentation()) {
#If the 3D SDF doesn't exist, this function will pull the 2D SDF and inform the user
get_molecule("cyanocobalamin") %>%
  generate_full_scene() %>%
  render_model()
}

raymolecule documentation built on May 29, 2024, 1:13 a.m.