3D Coordinates 

Integrates the CDK 3D Model Builder to calculate 3D coordinates for CDK molecules.

Credentials - Get All Credentials 

Credential Testing

QCSetIdReader 

Reads QC set Id summary from a CSV file generated with the QCExporter.

Molecular Properties 

Calculates molecular properties using CDK

Missing Value Replacer 

Missing Value Column Replacer

GPCRDB Mutations of a protein 

Get a list of mutations of a protein

RDKit Calculate Charges Streamable

Calculates Gasteiger charges for all atoms of a molecule.

FSK Editor Deprecated

Edit the scripts in an FSK object

Primary Model Selection 

View and select estimated primary models and associated microbial data

FeatureFinderMetabo 

Assembles metabolite features from centroided (LC-)MS data using the mass trace approach.