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

Description Usage Arguments Value Examples

View source: R/descriptor_rdkit.R

Title

1	rdkit_descriptor(smiles, descriptor = "MolWt")

`smiles`	SMILES string of type character
`descriptor`	c("BertzCT", "MolLogP", "MolMR", "MolWt", "NumHDonors", "NumHAcceptors", "NumRotatableBonds", "TPSA"

value of the RDKit descriptor

#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")

rdkit_descriptor("CCO", "MolWt")