MolecularAI / aizynthfinder

A tool for retrosynthetic planning
https://molecularai.github.io/aizynthfinder/
MIT License
562 stars 128 forks source link

question about python interface #115

Closed hongxianglics closed 1 year ago

hongxianglics commented 1 year ago

Hi,

When I was using the python interface with the code in the graph:

python AIZ

I could get the result in the graph below:

python result

but I could only see the precursor of the first step and could not see the intermediate and whole search tree. I know you have a GUI to show search tree but I want to do batch search, is there a way to do batch search and get all the search tree?

Thanks!

SGenheden commented 1 year ago

If you use the Python interface, this is how you obtain the a list of dictionaries containing the synthetic routes: trees = finder.routes.dicts or if you are interested in the images images = finder.routes.images the finder.routes is an intance of a RouteCollection class that you can find more documentation about here: https://molecularai.github.io/aizynthfinder/aizynthfinder.analysis.html#module-aizynthfinder.analysis.routes

hongxianglics commented 1 year ago

Thanks very much! It works well!