carbon

packages/nmr-predictor/src/index.js

Predict a 1D NMR proton spectrum by Hose code method

carbon(molecule: (string | Molecule), options: object): promise

Parameters

molecule ((string | Molecule)) could be a string of molfile, smile or Molecule instance.

options (object)

Name	Description
options.levels Array	contain the levels for hose code query.
options.db string	name of data base to be used.

Returns

promise:

fetchCarbon

packages/nmr-predictor/src/index.js

Fetch the data base from a url.

fetchCarbon(url: string, dbName: string): promise

Parameters

url (string = defaultCarbonUrl) url of data base.

dbName (string = 'carbon') name of data base.

Returns

promise:

fetchProton

packages/nmr-predictor/src/index.js

Fetch the data base from a url.

fetchProton(url: string, dbName: string): promise

Parameters

url (string = defaultProtonUrl) url of data base.

dbName (string = 'proton') name of data base.

Returns

promise:

proton

packages/nmr-predictor/src/index.js

Predict a 1D NMR proton spectrum by Hose code method

proton(molecule: (string | Molecule), options: object): promise

Parameters

molecule ((string | Molecule)) could be a string of molfile, smile or Molecule instance.

options (object)

Name	Description
options.levels Array	contain the levels for hose code query.

Returns

promise:

spinus

packages/nmr-predictor/src/spinus.js

Makes a prediction using spinus

spinus(molecule: (string | Molecule), options: object): Promise<Array>

Parameters

molecule ((string | Molecule)) could be a string of molfile, smile or Molecule instance.

options (object)

Name	Description
options.OCLE object	to recicle the OCLE object for prediction.

Returns

Promise<Array>:

twoD

packages/nmr-predictor/src/twoD.js

construct a bidimensional spectrum from 1D predictions.

twoD(dim1: Array, dim2: Array, molecule: (string | Molecule), options: object): Array<object>

Parameters

dim1 (Array) 1D prediction

dim2 (Array) 1D prediction

molecule ((string | Molecule)) could be a string of molfile, smile or Molecule instance.

options (object) object options for getAllpPaths function from OCLE .

Name	Description
options.OCLE object?	to recicle the OCLE object for prediction.

Returns

Array<object>: paths - the path information of the bidimensional spectrum.