Chemical Reaction

class labstep.entities.chemicalReaction.model.ChemicalReaction(data, user)

Represents a chemical reaction in an Experiment

edit(name=OPTIONAL, data=OPTIONAL, extraParams={})

Edit an existing Chemical Reaction.

Parameters:

  • name (str) – Reaction name

  • data (str) – The SMILES / RXN / JSON data for the reaction

Returns:

An object representing the edited Chemical Reaction.

Return type:

ChemicalReaction

Example

my_reaction = experiment.getChemicalReactions()[0]
my_reaction.edit(data='C1=CC=CC=C1>>C1=CC=CC=C1')
delete()

Delete the chemical reaction.

Example

my_reaction = experiment.getChemicalReactions()[0]
my_reaction.delete()
addChemical(type='reactant', equivalents=OPTIONAL, purity=OPTIONAL, amount=OPTIONAL, molar_amount=OPTIONAL, density=OPTIONAL, molecular_weight=OPTIONAL, properties=OPTIONAL, units='g', resource_id=OPTIONAL, resource_item_id=OPTIONAL)

Add a new Chemical to the reaction.

Parameters:

  • type (string) – “reactant”|”product”|”solvent”. Defaults to “reactant”.

  • equivalents (int) – Equivalents as an integer

  • purity (float) – Purity (Value between 0 and 1)

  • density (str) – The density of the chemical

  • molecular_weight (str) – The molecular weight of the chemical

  • molar_amount (str) – Molar Amount

  • units (str) – Defaults to “g”

Returns:

An object representing the Chemical added.

Return type:

Chemical

setLimitingChemical(guid)

Set the limiting Chemical.

Parameters:

guid (string) – chemical guid

Returns:

An object representing the Chemical Reaction.

Return type:

ChemicalReaction

getChemicals()

Returns a list of the chemicals inside the chemical reaction

Returns:

List of the chemicals inside the chemical reaction

Return type:

List[Chemical]

Example

chemical_reaction_chemicals = reaction.getChemicals()

Chemical

class labstep.entities.chemical.model.Chemical(data, user)

Holds stoichiometry information and properties about a particular chemical in a chemical reaction.

edit(equivalents=OPTIONAL, purity=OPTIONAL, molar_amount=OPTIONAL, density=OPTIONAL, molecular_weight=OPTIONAL, extraParams={})

Edit an existing Chemical.

Parameters:

  • equivalents (int) – Equivalents as an integer

  • purity (float) – Purity (Value between 0 and 1)

  • density (str) – The density of the chemical

  • molecular_weight (str) – The molecular weight of the chemical

  • molar_amount (str) – Molar Amount

Returns:

An object representing the edited chemical.

Return type:

Chemical

delete()

Delete an existing Chemical.

Example

my_chemical = user.getChemical('guid')
my_chemical.delete()
getLinkedInventoryField()

Returns the inventory field linked to the chemical in the reaction

Returns:

The Linked inventory field

Return type:

ExperimentInventoryField