get_molecule | R Documentation |
Loads the structure of a molecule by fetching an SDF file from Pubchem, which can be piped to generate_full_scene
get_molecule(molecule)
molecule |
A character variable of a compound name or a numeric variable of an official compound ID |
List giving the atom locations and the connections between atoms.
get_molecule("caffeine") %>% generate_full_scene() %>% render_model() #estradiol (aka estrogen) get_molecule(5757) %>% generate_full_scene() %>% render_model() get_molecule("testosterone") %>% generate_full_scene() %>% render_model() get_molecule("aspirin") %>% generate_full_scene() %>% render_model() get_molecule("rutoside") %>% generate_full_scene() %>% render_model() #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()
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