This PR adds a new workflow component to perform fragmentation using the RECAP method implemented in RDkit. This has been used in the past ESP datasets and will be used in newly generated ones so having formal support should make dataset curations scripts simpler and reproducible.
Todos
Notable points that this PR has either accomplished or will accomplish.
Description
This PR adds a new workflow component to perform fragmentation using the RECAP method implemented in RDkit. This has been used in the past ESP datasets and will be used in newly generated ones so having formal support should make dataset curations scripts simpler and reproducible.
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Status