OpenEye Cheminformatics Floes Documentation¶
Documentation for Cheminformatics Floes provided by OpenEye.
Contents:
- Tutorials
- 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
- Release Notes