Verify structure (RDKit)

CATEGORY

Input/Output

SOURCE

RDKit

DESCRIPTION

Verify that the molecules are valid according to RDKit

INPUTS

A dataset of molecules

OUTPUTS

A dataset of molecules

OPTIONS

Filter modeHow to filter results: INCLUDE_PASS, INCLUDE_FAIL, INCLUDE_ALL

ADDITIONAL INFO

It may seem counter-intuitive that the input to this cell is a dataset of molecules. If the molecules were not valid now could they be molecules?

This is a consequence of how we handle molecules as our MoleculeObject, which is described in more detail in the Key Concepts page.

It can sometimes be useful to verify that a particular toolkit is able to handle a set of molecules, and remove ones that cannot be handled at the start.

If your dataset is not of type molecules (e.g. you read a CSV text file) then to use this cell you must first convert to molecules using the Convert to Molecules cell.