molclaw-peptide-sampling

Generate peptide SMILES for virtual screening by selecting a structural template, defining sampling counts, and applying MW constraints. The Skill outputs SMILES lists and saved files for downstream processing, automating library design.

Available peptide templates and supported amino acids for molecular variant generation can be inspected through information queries. This allows you to verify template structures and amino acid support before selecting parameters.

Create tetrapeptide variants from a specific sequence using sequence-based variant generation. Provide your peptide sequence, set sampling parameters and MW bounds, and receive output SMILES for downstream optimization.

You can apply molecular weight filters when sampling peptide libraries by setting MW constraints and filter presets. This ensures generated peptide variants fall within your desired mass range.

If generated peptide variant counts are insufficient, verify actual generation counts and use retry guidance. Adjust sampling parameters, MW constraints, or template selection to increase output diversity.

This peptide sampling approach works for scaffold exploration and library design by using template-based generation with controlled masked positions. It creates diverse peptide and peptide-like molecular variants efficiently.