MolProp Toolkit 2.6.5.1

• Theory
  • Filtering Theory
    • Introduction
  • Filter Preprocessing
    • Metal Removal
    • Salt Removal
    • Canonicalization
    • pKa Normalization
    • Normalization
    • Reagent Selection
    • Type Checking
    • MMFF94 Atom Type Checking
  • Molecular Properties and Predictors
    • Structural and Chemical Features
    • Functional Groups
    • Dyes
    • LogP
    • LogS
    • Polar Surface Area
    • Lipinski and Hydrogen-bonds
    • Aggregators
    • PAINS
  • Filter Files
    • Physical Property Limits
    • Functional Group Rules
    • New Rules
    • Selection Statements
• Examples
  • MolProp TK Examples
    • Basic Filtering for a Molecule File
    • Quiet Filtering
    • Molecular Property Table
    • Specific Molecular Properties
    • Attach Molecular Properties as SD Data
    • Write molecular properties to a CSV file
  • Python Cookbook Examples
• API
  • OEMolProp Classes
    • OEFilter
    • OEXLogPResult
  • OEMolProp Constants
    • OEFilterType
    • OEFilterParamName
    • OEFilterParamSetup
  • OEMolProp Functions
    • OECheckXLogXType
    • OECheckXLogXTypes
    • OEConfigureFilterParams
    • OEConfigureFilterType
    • OEGet2dPSA
    • OEGetAnionicCarbonCount
    • OEGetAromaticRingCount
    • OEGetFilterType
    • OEGetFractionCsp3
    • OEGetHalideFraction
    • OEGetHBondAcceptorCount
    • OEGetHBondDonorCount
    • OEGetLipinskiAcceptorCount
    • OEGetLipinskiDonorCount
    • OEGetLongestUnbranchedHeavyAtomsChain
    • OEGetLongestUnbranchedCarbonsChain
    • OEGetNumUnspecifiedAtomStereos
    • OEGetNumUnspecifiedBondStereos
    • OEGetRotatableBondCount
    • OEGetXLogP
    • OEGetXLogPResult
    • OEGetXLogPVersion
    • OEMolPropGetArch
    • OEMolPropGetLicensee
    • OEMolPropGetPlatform
    • OEMolPropGetRelease
    • OEMolPropGetSite
    • OEMolPropGetVersion
    • OEMolPropIsLicensed
    • OEWritePropertyDataToCSV
• Release History
  • MolProp TK 2.6.5
  • MolProp TK 2.6.4
  • MolProp TK 2.6.3
  • MolProp TK 2.6.2
  • MolProp TK 2.6.1
    • New features
    • Minor bug fixes
  • MolProp TK 2.6.0
    • New features
  • MolProp TK 2.5.7
    • New Features
  • MolProp TK 2.5.6
    • Minor bug fixes
  • MolProp TK 2.5.5
  • MolProp TK 2.5.4
  • MolProp TK 2.5.3
    • New features
    • Minor bug fixes
    • Documentation changes
  • MolProp TK 2.5.2
    • New features
    • Documentation changes
  • MolProp TK 2.5.1
  • MolProp TK 2.5.0
    • Bug fixes
  • MolProp TK 2.4.7
    • Minor bug fixes
  • MolProp TK 2.4.6
  • MolProp TK 2.4.5
  • MolProp TK 2.4.4
    • Minor bug fixes
    • Documentation changes
  • MolProp TK 2.4.3
    • Major bug fixes
  • MolProp TK 2.4.2
  • MolProp TK 2.4.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • MolProp TK 2.4.0
    • New features
    • Bug fixes
  • MolProp TK 2.3.0
    • New features
    • Documentation fixes
  • MolProp TK 2.2.2
    • Minor bug fixes
    • Documentation fixes
  • MolProp TK 2.2.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • MolProp TK 2.2.0
    • Minor bug fixes
    • Documentation changes
  • MolProp TK 2.1.7
    • Major bug fixes
  • MolProp TK 2.1.6
    • Bug fixes
  • MolProp TK 2.1.5
  • MolProp TK 2.1.4
  • MolProp TK 2.1.3
    • New features
    • Minor bug fixes
  • MolProp TK 2.1.2
  • MolProp TK 2.1.1
    • New features
    • Minor bug fixes
  • MolProp TK 2.1.0