drugs documentation

Lightweight Python utilities to resolve small-molecule identifiers, fetch PubChem/ChEMBL data, and plug in custom embedding functions.

Contents

• Quickstart
  • Installation
  • Create a drug object
  • Fetch properties and text
  • Structure and fingerprints
  • Similarity and batch workflows
  • Bioactivity and safety
  • RDKit property calculators
  • Mechanisms and targets
  • Embeddings
  • Report generation
• API reference
  • core
  • data_sources
  • id_mapping
  • utils
  • features.embeddings
  • chemistry
  • cache
• Tutorial: from CID to embeddings
  • Prerequisites
  • Step 1: create a drug object
  • Step 2: inspect properties and text
  • Step 3: mechanisms and targets
  • Step 4: generate embeddings (optional)
  • Step 5: write a markdown report
  • Tips

Indices and tables

• Index

• Module Index

• Search Page