Cheminformatics

• Bemis Murcko Scoring
• Mol Title from String Field
• Rename A Field

• Atom-Bond Typing
  • Tripos Atom Name Assignment
  • Tripos Atom Type Name Assignment
  • Tripos Bond Type Name Assignment
• Atropisomerism
  • Atropisomerism
• Dipole Moment Calculation
  • Dipole Moment Calculation
• InChI
  • InChI to Structure
  • Structure Normalization by InChI
  • Structure to InChI
• Maximum Common Substructure Search
  • 3D Molecular Alignment Based On MCSS
  • Maximum Common Substructure Filter
  • Maximum Common Substructure Map
• Molecular Complexity
  • Molecular Complexity Calculation
  • Ring Complexity Calculation
• Molecular Descriptor
  • Aromatic Ring Count
  • Carbon Atom Count
  • Carbon SP3 Fraction
  • Chiral Atom Count
  • Component Count
  • Connected Non-Ring Count
  • Formal Charge Count
  • Formal Charge Sum
  • Halide Weight Fraction
  • Heavy Atom Count
  • Hetero Atom Count
  • Hetero Carbon Ratio
  • Hydrogen Bond Acceptor Count
  • Hydrogen Bond Donor Count
  • Lipinski Bond Acceptor Count
  • Lipinski Bond Donor Count
  • Lipinski Violations
  • Maximum Component Size
  • Maximum Ring System Size
  • Molecular Complexity Calculation
  • Rigid Bond Count
  • Ring Complexity Calculation
  • Ring System Count
  • Rotor Bond Count
  • Unbranched Carbon Length
  • Unbranched Length
• Molecule Alignment
  • 3D Molecular Alignment Based On MCSS
• Molecule Annotation and Tagging
  • Bemis Murcko Annotation
• Molecule Filtering
  • Anionic Carbon Filter
  • Create A Custom Molecule Filter File
  • MMFF Atom Type Filter
  • Molecule Filtering
  • Molecule Filtering (Block Buster)
  • Molecule Filtering (Drug)
  • Molecule Filtering (Fragment)
  • Molecule Filtering (Lead)
  • Molecule Filtering (PAINS)
  • Molecule Filtering Using Custom Filter File
  • Molecule Filtering Using Custom Filter File
  • Undefined Atom Stereo Center Filter
  • Undefined Bond Stereo Center Filter
  • Verify a Filter File
• Molecule Manipulation
  • Uncolor Molecule Graph
• Molecule Naming
  • Name to Structure
  • Structure To Name
  • Translate Name
• Molecule Processing
  • Strip Salt
  • Subset Molecule
• Molecule Property Calculation
  • Molecular Formula Calculation
  • Molecular Weight Calculation
  • Topological Polar Surface Area Calculation
  • XLogP Calculation
• SMILES
  • SMILES to Structure
  • Structure to SMILES
• Substructure Search
  • MDL Substructure Map
  • Molecule Substructure Count
  • Molecule Substructure Filter
  • Molecule Substructure Map
  • SMARTS Substructure Count
  • SMARTS Substructure Filter
  • SMARTS Substructure Map