chemFilters

Flag issues, standardize, and visualize molecular structures with ease.

A Python package wrapping several chemical structure filtering, rendering, and standardization utilities.

Supported filters

• RDKit structural alert filters including BMS, Dundee, Glaxo, Inpharmatica, LINT, MLSMR, PAINS, and SureChEMBL

• Purchasability filters via molbloom

• Peptide filters via PepSift

• Silly molecule filters via molspotter

Contents

• Installation
  • Basic install
  • Optional extras
  • From source (development)
• Usage
  • Filtering compounds
  • Standardization
  • Visualization
• Command-line interface
  • Usage
  • Required arguments
  • Optional arguments
  • Examples
• API reference
  • Filters
  • CoreFilter
  • Chemistry utilities
  • Rendering
  • Logger