Utility Floes - Documentation

• Build Sidechains
• Calculate Dipole Moment
• Cap Chain Breaks
• DU to Mol
• DU to PDB
• Dataset Append – Generating SMILES Field
• Dataset Deduplication – Based on Molecule, String, Integer, or Float Field
• Dataset Deduplication – Merge
• Dataset Filtering – Create Custom Filter
• Dataset Filtering – Custom or Built-in Filter Types
• Dataset Manipulation – Add Molecule Title Field
• Dataset Manipulation – Add Title to Molecule Field
• Dataset Manipulation – Concatenation
• Dataset Manipulation – Field Rename
• Dataset Manipulation – Field Type Conversion
• Dataset Subsetting – Random Splitting Or Selection
• Dataset Subsetting Based on Dataset, Numerical, String, or Regex Field
• Dataset Subsetting Based on String Keys
• Extract Biological Units
• Generate 2D Similarity Matrix
• Generate 3D Similarity Matrix
• Generate Fingerprints
• Generate User-Defined Fingerprints
• Generate and Deduplicate SMILES for One or More Datasets
• Minimize Design Unit
• Mutate Residue(s)
• OMEGA - 3D Conformer Ensemble Generation
• OMEGA - Generate a Single 3D Conformer
• Protein Loop Modeling or Re-modeling
• Protonate DU and structures
• QUACPAC - Partial Charges
• ROCS, FastROCS - Import Shape Query to Record
• Receptor In DU
• Residue State Changer
• Rotamers of a Residue
• SPRUCE - Import Prepared PDB Files
• SPRUCE - Protein Preparation
• Subset Design Unit
• Subset Design Unit Within
• Subset Design Unit to Smallest Binding Unit
• Substructure Search - Small Scale Substructure Matching
• Superpose DUs
• Swap Metal(s)
• Update DU Content