Compute Converters

RDKit

class MSMetaEnhancer.libs.converters.compute.RDKit.RDKit

Bases: ComputeConverter

RDKit is a collection of chemo-informatics and machine-learning software.

formula_to_mw(formula)

Compute molecular exact weight from molecular formula.

Parameters:

formula – given formula

Returns:

computed molecular weight

from_smiles(smiles)

Compute molecular exact weight from SMILES.

Parameters:

smiles – given SMILES

Returns:

computed molecular weight

inchi_to_canonical_smiles(inchi)

Compute canonical SMILES from InChI.

Parameters:

inchi – given InChI

Returns:

computed canonical SMILES

inchi_to_formula(inchi: str) → dict

Compute molecular formula from InChI.

Parameters:

inchi – given InChI

Returns:

computed molecular formula

inchi_to_isomeric_smiles(inchi)

Compute isomeric SMILES from InChI.

Parameters:

inchi – given InChI

Returns:

computed isomeric SMILES

smiles_to_formula(smiles: str) → dict

Compute molecular formula from SMILES.

Parameters:

smiles – given SMILES

Returns:

computed molecular formula

General Compute Converter

class MSMetaEnhancer.libs.converters.compute.ComputeConverter.ComputeConverter

Bases: Converter

General class for computation conversion.

async convert(source, target, data)

Converts specified {source} attribute (provided in {data}) to {target} attribute.

Parameters:

• source – given attribute name

• target – required attribute name

• data – given attribute value

Returns:

obtained value of target attribute