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ChemistryFunctions

Guides

  • Wolfram Chemistry Functions

Symbols

  • AtomSelector3D
  • AtomSelector
  • BohrModelPlot
  • ChemicalFormulaQ
  • ChemicalReactionQ
  • ConstitutionalIsomersQ
  • DiastereomersQ
  • EmbeddedMoleculeQ
  • EmpiricalFormula
  • EmptyMoleculeQ
  • EnantiomersQ
  • EpimersQ
  • FormatMoleculesAsGraphics
  • HydrocarbonQ
  • IonCounts
  • MoleculeDelete
  • MoleculeGridPlot3D
  • MoleculeGridPlot
  • MoleculeJoin
  • MoleculeManipulate3D
  • MoleculeMirrorPlot3D
  • MoleculePatternQ
  • MoleculeScaffold
  • MoleculeSubstructureMatches
  • PatternReactionQ
  • PeriodicTablePlot
  • RandomMolecule
  • RingMoleculeQ
  • RingPattern
  • SmilesPlot
  • StereoisomersQ
WolframChemistry`ChemistryFunctions`
MoleculeScaffold
​
MoleculeScaffold
[mol]
returns a version of
mol
in which all terminal atoms have been iteratively removed,leaving only the ring systems and the bonds that connect them.
​
​
MoleculeScaffold
[mol,"type"]
returns the scaffold of the given type.
​
Details and Options

Examples  
(4)
In[1]:=
Needs["WolframChemistry`ChemistryFunctions`"]
Basic Examples  
(1)

Scope  
(1)

Applications  
(2)

SeeAlso
Molecule
 
▪
MoleculePattern
RelatedGuides
▪
Wolfram Chemistry Functions
RelatedLinks
▪
Bemis G. W.; Murcko M. A. The Properties of Known Drugs. 1. Molecular Frameworks. J. Med. Chem. 1996, 39, 2887–2893. 10.1021/jm9602928.
▪
Buehler Y, Reymond JL. Molecular Framework Analysis of the Generated Database GDB-13s. J Chem Inf Model. 2023 Jan 23;63(2):484-492. doi: 10.1021/acs.jcim.2c01107.
""

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