molclaw-denovo-sampling

What problem does it solve?

Enable generation of novel, drug-like molecules when no starting structure exists, removing the need for manual molecule design and accelerating the construction of initial compound libraries for screening and discovery.

Core Features & Use Cases

• De novo generation: Samples entirely new SMILES strings using a REINVENT4 de novo prior for unbiased chemical space exploration.
• Quality filtering: Supports multiple filter presets and optional Lipinski Rule of Five filtering to control chemical quality and drug-likeness.
• Practical uses: Build diverse scaffold libraries for virtual screening, create test sets for pipeline validation, or seed optimization workflows with unbiased starting compounds.

Quick Start

Generate 100 druglike molecules with Lipinski filtering and save the results for downstream screening.