Wolfram Function Repository
Instant-use add-on functions for the Wolfram Language
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Neutralize the ionic form of a molecule provided as a Molecule, SMILES or InChI string
neutralizes the charges on a molecule m specified as a Molecule, SMILES string or InChI string.
changes the output format to differ from the input format.
specifies additional or substitute rules for the neutralization reactions as options.
Inputs provided as a SMILES strings are returned as SMILES strings:
Inputs provides as InChI strings are returned as InChI strings:
Lists of inputs can be provided, and each element is processed according to its appropriate type:
All possible neutralizations are performed if a molecule contains multiple charged sites:
Only neutralization reactions that can be achieved by adding or removing protons without breaking other bonds are performed; as a result, the final molecule may not have charge 0. For example, a quaternary ammonium must have a positive charge to satisfy valence rules:
By default, MoleculeNeutralize returns the molecule in the same representation it was provided. Setting the second argument overrides this; choices include "InChI", "InChIKey", "Molecule" and "SMILES":
The "UseRules" option allows you to specify a list of reaction rules that will be used instead of the default charge neutralization rules:
The "AddRules" option allows you to specify a list of reaction rules that will be applied after the default charge neutralization rules have been applied:
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