cheminfo - Documentation

• 2D Diverse Subset
• 2D Hitlist Clustering
• 3D Diverse Subset
• 3D Hitlist Clustering
• Calculate Average Precision
• Count Molecules in Fast Substructure Search Collection
• DBSCAN 2D Similarity Clustering
• DBSCAN 3D Similarity Clustering
• Dataset Append – Generating SMILES Field
• Dataset Classification – Bemis-Murcko
• 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
• Fast Fingerprint Similarity Search
• Fast Substructure Search with SMARTS
• Fast Substructure Search with an MDL Query
• Generate 2D Similarity Matrix
• Generate 3D Similarity Matrix
• Generate Fingerprints
• Generate User-Defined Fingerprints
• Generate and Deduplicate SMILES for One or More Datasets
• Hierarchical 2D Similarity Clustering
• Hierarchical 3D Similarity Clustering
• K-Medoids 2D Similarity Clustering
• K-Medoids 3D Similarity Clustering
• Large Scale 2D Similarity Clustering
• Large Scale 3D Similarity Clustering
• MultistatePKaModel Based Ionization States Enumeration Floe
• Prepare Collection for Fast Similarity or Substructure Search from Dataset
• Prepare Collection for Fast Similarity or Substructure Search from File