Migration Guide

Upgrading to version 2.x

The RSC released an entirely new REST API in 2018, necessitating a number of changes to ChemSpiPy. Where possible, backwards compatibility has been maintained, but many methods are deprecated and some have been removed entirely.

ChemSpider Object

• Instantiate the ChemSpider with a required api_key parameter instead of the optional security_token parameter.

• Deprecated methods:

  • get_databases → get_datasources()
  • get_extended_compound_info → get_details()
  • get_extended_compound_info_list → get_details_batch()
  • get_extended_mol_compound_info_list → get_details_batch()
  • get_record_mol → get_mol()
  • async_simple_search → filter_name()
  • async_simple_search_ordered → filter_name()
  • get_async_search_status → filter_status()
  • get_async_search_status_and_count → filter_status()
  • get_async_search_result → filter_results()
  • get_async_search_result_part → filter_results()
  • get_compound_info → get_details()
  • get_compound_thumbnail → get_image()
  • simple_search → search()

• Removed methods:

  • get_original_mol
  • get_all_spectra_info
  • get_spectrum_info
  • get_compound_spectra_info
  • get_spectra_info_list

Compound Object

• Non-standard InChI and InChIKey are no longer available. All are now ‘standard’. Deprecated properties:

  • stdinchi → inchi
  • stdinchikey → inchikey

• Removed properties:

  • xlogp
  • alogp
  • mol_3d
  • mol_raw

Spectrum Object

• Spectrum object has been removed entirely.

api Module

• Removed DIMENSIONS mapping.
• Replaced FIELDS mapping with a list of available properties fields.
• Removed xml_to_dict function.