sim_maccs: Title
In LarsRichter82/larspack: Collection of functions which are used repetetively

Description Usage Arguments Value Examples

View source: R/similarity_rdkit.R

Title

1 2	sim_maccs(smiles1, smiles2, labels1 = NA, labels2 = NA, data.frame = FALSE)

`smiles1`	atomic character vector containing the SMILES strings
`smiles2`	atomic character vector containing the SMILES strings
`labels1`	atomic character vector with compound labels to smiles1
`labels2`	atomic character vector with compound labels to smiles2
`data.frame`	if TRUE then the output will be a data.frame otherwise a matrix

similarity matrix as a data frame or matrix

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#You need to set anaconda environment prior to running RDKit code
reticulate::use_condaenv(condaenv = "my-rdkit-env", conda = "/Users/lrichter/miniconda3/bin/conda")
reticulate::use_condaenv(condaenv = "my-rdkit-env", conda = "/Users/lrichter/miniconda3/bin/conda")