• Output search results as program runs


    I am currently using the CSD API to search for hydrogen bonds. A lot of data is found and the job is long. At the moment, I define my donors and acceptors as SMARTSsubstructures, add them to the search and run the search.search() command. Output only starts once the search is finished.

    Would it be possible to write the code so that it treats each hit as it finds it and outputs it? It would be ideal if one could restart the search at a specific point (for example giving the last outputted identifier) when the job crashes.

    Thank you!


  • RE: Welcome to this forum. Please introduce yourself.


    I am Fio, a postdoc in the CADD team at NIBR Emeryville. Currently working on descriptors for permeability modelling.