By default, compounds are returned with 2D coordinates. Use the record_type
keyword argument to specify otherwise:
pcp.get_compounds('Aspirin', 'name', record_type='3d')
By default, requests look for an exact match with the input. Alternatively, you can specify substructure, superstructure, similarity and identity searches using the searchtype
keyword argument:
pcp.get_compounds('CC', searchtype='superstructure', listkey_count=3)
The listkey_count
and listkey_start
arguments can be used for pagination. Each searchtype
has its own options that can be specified as keyword arguments. For example, similarity searches have a Threshold
, and super/substructure searches have MatchIsotopes
. A full list of options is available in the PUG REST Specification.
Note: These types of search are slow.