Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'

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Documentation for package ‘rdkitpyr’ version 0.2.1

• DESCRIPTION file.
• Package NEWS.

Help Pages

.IsRdkitAvailable	Check whether RDKit is available
CalculateAllDescriptors	Calculate all RDKit molecular descriptors
CalculateExactMass	Calculate the exact mass of molecules
CalculateMaccsFingerprints	Calculate MACCS fingerprints for a set of molecules
CalculateMolecularWeight	Calculate the average molecular weight of molecules
CalculateMorganFingerprints	Calculate Morgan fingerprints for a set of molecules
CalculateRdkitFingerprints	Calculate RDKit topological fingerprints for a set of molecules
ConvertToInchi	Convert molecules to InChI strings
ConvertToInchikey	Convert molecules to InChIKey strings
ConvertToSmiles	Convert molecules to SMILES strings
GetPythonInfo	Get information about the currently used Python environment
ParseMolecules	Parse SMILES and InChI strings into RDKit Mol objects
test_compounds	Test compounds