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 requiredapi_key
parameter instead of the optionalsecurity_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:
Removed properties:
xlogp
alogp
mol_3d
mol_raw
Spectrum Object¶
Spectrum
object has been removed entirely.