Waztom
commented
3 years ago Sorted out for now by adding custom add action
Closed Waztom closed 3 years ago
Waztom
commented
3 years ago Sorted out for now by adding custom add action
Currently, IBM API yields actions that sometimes contain chemical name and not smiles eg. add ethyl acetate vs add CCOC(C)=O
Tried to use the NIH Cactus Resolver (https://cactus.nci.nih.gov/chemical/structure) to convert chem names to SMILES but does not always work as IBM uses chem abbreviations not identified by Cactus Resolver.
[ ] is it possible to link reactant/product by id from IBM APi call to actions. This could potentially be neat as can do proper linking in Django models. Potential issue with doing one to many relationship by linking either reactant or product model.
[ ] get hold of IBM and ask what dictionary they're using for chem names and request access/copy