molclaw-rgroup-sampling

What problem does it solve?

Generate new molecules by decorating a fixed molecular scaffold with R-groups at specified attachment points using LibInvent, enabling systematic exploration of substituents without manual enumeration.

Core Features & Use Cases

• Custom scaffold decoration: Accepts user-provided scaffold SMILES with R-group positions marked as [*:N] to generate fully-decorated molecules.
• Predefined scaffold library: Sample from common drug scaffolds by name (e.g., pyrimidine, indole, biphenyl) for rapid library enumeration.
• Filtering and validation: Supports configurable filter presets and Lipinski checks, and outputs results as a saved CSV plus a list of SMILES for downstream analysis.
• Use Case: Run large-scale SAR exploration by sampling hundreds of R-group variants from a single scaffold to identify promising substitution patterns.

Quick Start

Generate 100 decorated molecules from scaffold c1ccc([:1])cc1C(=O)N[:2] using LibInvent with default filters and save the output CSV.