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Description
Hello,
I'm trying to generate the PaDEL 3D descriptors for a small dataset; I've set the as the code snip below and prepared an XML file the 3D descriptors set to True and left the rest as False however the out files are all empty values. Is there something wrong with my approach or are the 3D descriptors broken?
PS: I'm calculating it from smiles supplied as a smi file, the 2D descriptors work fine with the same input.
padeldescriptor(mol_dir='temp.smi', d_file='PaDEL_3D.csv', descriptortypes= '3D.xml', detectaromaticity=True, standardizenitro=True, convert3d=True, d_2d=False, d_3d=True, standardizetautomers=True, threads=2, removesalt=True, log=False, retainorder=True, fingerprints=False)