Generate virtual compound libraries using reaction SMARTS transformations. Enumerate combinatorial libraries from building blocks for lead optimization.
pip install rdkit
Tell your AI agent what you want to do: - "Generate an amide library from my acids and amines" - "Enumerate Suzuki coupling products from my building blocks" - "Create a virtual library of 1000 compounds" - "Apply R-group decoration to my core scaffold"
"Run amide coupling between my carboxylic acids and amines."
"Enumerate products from Buchwald amination with these building blocks."
"Create a combinatorial library using these three sets of building blocks."
"Generate all possible products from this multi-step synthesis."
"Filter the enumerated products for drug-likeness."
"Remove any products with reactive groups or invalid valences."
[C:1] tracks the same reaction-center atom between reactant and product templates; the templates, not mapping alone, define atom creation and deletionnum_warnings, num_errors = rxn.Validate() before running; reject nonzero errors and inspect warnings separately