according to the original Padel documentation, there is a -descriptortypes option that can be used to point the code to an xml file that contains flags for all the descriptors to be run. I don't think your wrapper can pass this argument. I've had to do this since some specific descriptors fail for my compounds. could it be added in a future update? I have customized my local install for my purposes and it seems to work. uploaded my edited version of your functions.py file but i only modified it for the from_mdl function which is what i use.
functions - padelpy JMM modification.txt
according to the original Padel documentation, there is a -descriptortypes option that can be used to point the code to an xml file that contains flags for all the descriptors to be run. I don't think your wrapper can pass this argument. I've had to do this since some specific descriptors fail for my compounds. could it be added in a future update? I have customized my local install for my purposes and it seems to work. uploaded my edited version of your functions.py file but i only modified it for the from_mdl function which is what i use.
functions - padelpy JMM modification.txt