pyCRS: a python wrapper for thermodynamic calculation

• General Information
• Overview
  • Database
    • Introduction
    • Basic Usage
    • Adding multiple conformers
  • CRSManager
    • Introduction
    • Basic Usage
    • Additional Keywords
• API
  • Database
    • COSKFDatabase
    • CompoundRow
    • ConformerRow
    • PhysicalPropertyRow
    • PropPredRow
  • CRSManager
    • CRSSystem
    • CRSMixture
  • PropPred
    • units
    • available_properties
    • PropPred.estimate()
  • FastSigma
    • estimate()
  • Input
    • Input.read_smiles()
    • Input.read_sdf()
  • Output
    • write_kf()
  • Molecule
    • Molecule