Remote SDF Reader 

Remote SDF Reader

Example Data 

A repository of data examples

RDKit Dictionary Substructure Filter (deprecated) Deprecated

Applies a number of substructure filters to an input RDKit Mol column. Please use the RDKit Molecule Substructure Filter instead.

Agents 

Conformal Scorer (Regression) 

Compares predictions made by Conformal Regressor with actual values.

EICExtractor 

Extracts intensities from dedicates positions in a LC/MS map

RDKit To InChI Streamable

Converts RDKit molecules into InChI Codes and optionally also into InChI Keys.

IDScoreSwitcher 

Switches between different scores of peptide or protein hits in identification data

Conformal Prediction Loop End 

Aggregates the results of conformal prediction for conformal classification or conformal regression.

View