Search

2D and 3D coordinates

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')

Advanced search types

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.