This PR adds proper handling of toolkits and protein_types for ChEMBL and PKIS2 dataset providers, i.e. toolkit parameters in the from_source method. Also, the protein_type can now be specified in form of a string which improves interplay with experiments binding affinity.
Todos
Notable points that this PR has either accomplished or will accomplish.
[x] add toolkit parameter
[x] switch to protein_type via string
[x] update tests
[x] tests pass
Other
[x] extend docstrings for handling protein modeling
Description
This PR adds proper handling of toolkits and protein_types for ChEMBL and PKIS2 dataset providers, i.e. toolkit parameters in the from_source method. Also, the protein_type can now be specified in form of a string which improves interplay with experiments binding affinity.
Todos
Notable points that this PR has either accomplished or will accomplish.
Other
Status