parse the smiles structure string as molecular network graph

molecular_graph {spectral_simulator}

R Documentation

molecular_graph(mol,
    id = NULL,
    name = NULL,
    digest.formula = TRUE,
    verbose = FALSE,
    tqdm = TRUE);

mol

tag the id data with the corresponding smiles graph data, this character id vector length should be equals to the given molecules vector size.

verbose

[as boolean]

BioNovoGene

this function returns data object of type NetworkGraph.

[Package spectral_simulator version 1.0.0.0 Index]