MolProp Toolkit

• Front Matter

Filtering Theory

• Filtering Theory
  • Introduction
• Filter Preprocessing
  • Metal Removal
  • Salt Removal
  • pKa Normalization
  • Normalization
  • Reagent Selection
  • Type Checking
• Molecular Properties and Predictors
  • Structural and Chemical Features
  • Functional Groups
  • LogP
  • LogS
  • Polar Surface Area
  • Lipinski and Hydrogen-bonds
  • Aggregators
• Filter Files
  • Physical Property Limits
  • Functional Group Rules
  • New Rules
  • Selection Statements
• Bibliography

Toolkit

• Filter Object
  • Quiet Filtering
  • Molecular Property Table
  • Specific Molecular Properties
  • SD Data Molecular Properties

API

• OEMolProp Classes
  • OEFilter
• OEMolProp Constants
  • OEFilterType
• OEMolProp Functions
  • OEGet2dPSA
  • OEGetAromaticRingCount
  • OEGetFractionCsp3
  • OEGetXLogP
  • OEMolPropGetArch
  • OEMolPropGetLicensee
  • OEMolPropGetPlatform
  • OEMolPropGetRelease
  • OEMolPropGetSite
  • OEMolPropGetVersion
  • OEMolPropIsLicensed

Release Notes

• MolPropTK 2.1.2
• MolPropTK 2.1.1
• MolPropTK 2.1.0

Indices and tables

• Index
• Search Page