Currently, Car requests IBM rxn4chem to return retrosynthesis with a maximum number of three steps.
To optmise the number of synthetic steps - need to preferably link with availability and cost of compounds. Plan to achieve this through the MCule API to search for commercially available compounds and then in CAR:
Tell the user if their target (The one they've uploaded for synthesis) is already available for purchase with price info/option to order
Only return retrosynthesis steps with reactants/reagents available for purchase/available in our inventory. Potential options here, can probably see a mixture of them used, are:
Minimise the number of steps using commercially available compounds
Set a total synthesis price and no steps threshold to cut off the steps
Give price info per step with summary of the total price - give the user the option to delete/add steps if the compounds are available
Currently, Car requests IBM rxn4chem to return retrosynthesis with a maximum number of three steps.
To optmise the number of synthetic steps - need to preferably link with availability and cost of compounds. Plan to achieve this through the MCule API to search for commercially available compounds and then in CAR: