The isoenum-webgui API Reference¶

Isotopic enumerator web interface.

isoenum_webgui.proc¶

This module contains isoenum-webgui data processing/transformation logic, i.e. it calls the appropriate isoenum API methods in order to generate correct InChI, Molfile`s and SVG images based upon input from the `isoenum-webgui.

isoenum_webgui.proc.generate_repr_molfile(inchi_str, iso_str, chg_str)[source]¶

Generate representative Molfile using isotope and charge specification strings.

Parameters:	inchi_str (str) – InChI string. iso_str (str) – Isotope specification. chg_str (str) – Charge specification.
Returns:	Representative Molfile.
Return type:	`Molfile`

isoenum_webgui.proc.generate_table(records)[source]¶

Generate InChI table.

Parameters:	records (dict) – Global RECORDS store.

isoenum_webgui.proc.create_initial_record(header, row)[source]¶

Initialize record.

Parameters:	header (list) – Record keys. row (list) – Record values.
Returns:	Record dictionary.
Return type:	dict

isoenum_webgui.proc.update_record(record)[source]¶

Update record.

Parameters:	record (dict) – Record.
Returns:	Updated record.
Return type:	dict

isoenum_webgui.proc.create_repr_inchi(base_inchi_str, iso_str, chg_str)[source]¶

Create representative InChI string.

Parameters:	base_inchi_str (str) – Base InChI string iso_str (srr) – Isotope specification. chg_str (str) – Charge specification.
Returns:	Representative InChI string.
Return type:	str

isoenum_webgui.proc.create_svg(inchi_str)[source]¶

Create SVG from InChI string.

Parameters:	inchi_str (str) – InChI string.
Returns:	SVG string.
Return type:	str

isoenum_webgui.proc.create_svg_link(svg_str, record_id, record_type)[source]¶

Create SVG link.

Parameters:	svg_str (str) – SVG string. record_id (str) – Record id. record_type (str) – Record type: base or repr.
Returns:	SVG link.
Return type:	str

isoenum_webgui.proc.generate_nmr(nmr_experiment_type, records)[source]¶

Generate NMR specific InChI tables.

Parameters:	nmr_experiment_type (str) – NMR experiment type. records (dict) – Global RECORDS dictionary.
Returns:	None.
Return type:	`None`

isoenum_webgui.proc.create_record_id()[source]¶

Create record id.

Returns:	Record id string.
Return type:	str

isoenum_webgui.proc.create_empty_record()[source]¶

Create empty record.

Returns:	Empty record dictionary.
Return type:	dict

isoenum_webgui.routes¶

Isotopic enumerator web interface routes.

isoenum_webgui.routes.home()[source]¶: Home.

isoenum_webgui.routes.example_project()[source]¶: Example project.

isoenum_webgui.routes.table()[source]¶: Display base and representative InChI.

isoenum_webgui.routes.nmrtable()[source]¶: Display NMR-specific InChI.

isoenum_webgui.routes.update()[source]¶: Update record.

isoenum_webgui.routes.add()[source]¶: Add empty record.

isoenum_webgui.routes.remove()[source]¶: Remove record.

isoenum_webgui.routes.display_molfile(record_id, record_type)[source]¶: Display Molfile.

isoenum_webgui.routes.export_json()[source]¶: Export as JSON.

isoenum_webgui.routes.export_csv()[source]¶: Export as CSV.

isoenum_webgui.routes.export_nmr_csv()[source]¶: Export NMR-specific InChI as CSV.

isoenum_webgui.routes.about()[source]¶: About page.

isoenum_webgui.routes.after_request(response)[source]¶: Do not cache responses.

isoenum_webgui.forms¶

Isotopic enumerator web interface forms.

class isoenum_webgui.forms.FileForm(formdata=<object object>, **kwargs)[source]¶: File input form with validation.

isoenum_webgui.config¶

This module contains isoenum-webgui application configurations.

class isoenum_webgui.config.Config[source]¶: Set isoenum-webgui Flask app configuration.

isoenum_webgui.errors¶

Isotopic enumerator web interface custom exception handling.

isoenum_webgui.errors.handle_error(error)[source]¶: Custom error handler.