how to calculate individual descriptors; supplying descriptors.xml file
merritjm opened this issue · 1 comments
Hi, I have run into a situation where a single 2d descriptor fails which makes padelpy hang / timeout. I proved this by opening the java version and removing the descriptor which makes the calculation run fine. So i would like to specify which descriptors to calculate in padelpy. I think this should be achieved by passing the padeldescriptor(descriptortype='\path\to\descriptortypes') argument which points to the descriptors.xml file (originally found in the site-packages\padelpy\PaDEL-Descriptor location). I tried modifying this file turning all the descriptors to false except 1 or 2 trying to get it to calculation just those descriptors. i have attached the xml file as txt. However even with this it just calculates all 2d descriptors for a test mol file, so i'm not doing something correctly or there is a bug in how this information is passed.
Any help would be appreciated.
not sure what i did but i eventually got it working using the logic outlined above. I added the option to add the descriptortype to the from_mdl functions which made it easy to work with.