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| # required packages | |
| require(rcdk) | |
| require(rgl) | |
| # download 3D structure of acetylcholine from Pubchem: | |
| download.file("https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/187/record/SDF/?record_type=3d&response_type=save&response_basename=Structure3D_CID_187", | |
| "acetylcholine.sdf", mode = "wb") | |
| # load the downloaded file: | |
| molfile <- load.molecules("acetylcholine.sdf")[[1]] |
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