padelpy2 documentation

padelpy2 is a Python bridge to the stock PaDEL-Descriptor Java application: typed descriptor and fingerprint catalogs, an RDKit-native Calculator, pandas DataFrame results, and a low-level padeldescriptor CLI surface shared with padelpy.

Start with Installation and Quickstart. To choose between padelpy and padelpy2, read When to use which package. Migrating from padelpy: Migrating from padelpy.

Contents:

• Installation
  • Requirements
  • Optional extras
  • Install the package
  • RDKit
  • Java notes
  • Development extras
• Quickstart
  • Minimal example
  • Default catalogs
  • Custom subsets and fingerprints
  • Configuration
• Examples
  • RDKit Calculator tutorial
  • Low-level padeldescriptor (no RDKit / pandas)
• When to use which package
  • Decision table
  • Stock JAR fidelity
  • Why not merge into padelpy?
  • Who should use what
• Migrating from padelpy
  • Should you migrate?
  • Stock JAR continuity
  • Concept mapping
  • Side-by-side examples
  • Behavioral differences
  • Validation checkpoint
  • See also
• Compatibility helpers
  • When to stay on padelpy
  • When to use padelpy2.compat
  • Example
  • Import path
• Descriptor QC helpers
  • Usage
  • DescriptorQCReport fields
• Architecture
  • Purpose
  • Principles
  • Architecture style
  • Component map
  • Dependency rules
  • Public API
  • Domain types
  • Extension points
  • Data and control flow
  • Exceptions
  • Change process
• Performance notes
  • JVM reuse (deferred)
  • Measured snapshot
  • Interpretation
• API stability
  • Frozen top-level exports
  • Frozen Calculator behavior
  • Default catalog column counts
  • Excluded from default lists
  • Stability checklist (do not break without a major version)
• API Documentation
  • padeldescriptor()
  • Calculator
  • PaDELConfig
  • Descriptor
  • Fingerprint
  • padeldescriptor()