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RDKit-Examples

This directory contains 5 workflows.

IconHighlighting Fingerprint Bits 

This workflow demonstrates how to use RDKit functionality to highlight the atoms and bonds involved in a particular fingerprint bit.

IconPains Filters 

Applies the PAINS_A filters to a set of molecules and then highlights the matching atoms for molecules that match a filter. You can replace the table reader […]

Iconrdkit basics 

There has been no description set for this workflow's metadata.

IconRGroup Decomposition 

Examples showing R-Group decomposition output for molecules with chiral cores. Scaffold definitions were constructed by hand. Each set of molecules is […]

IconTemplate Enumeration 

Template-based enumeration Enumerates compounds around a scaffold