The option to specify the desired molecular descriptor #11
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…e sGDML software under the flag -descr/--descriptor. The default option is still the Coulomb matrix. The new option is the exponential decay matrix D_ij=exp(-r_ij), which is accessible via the "-descr exp_decay_matrix". Adding new descriptors is a straight forward task by following the exponential decay matrix example.
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The option to specify the desired molecular descriptor is added to the sGDML software under the flag -descr/--descriptor.
The default option is still the Coulomb matrix. The new option is the exponential decay matrix D_ij=exp(-r_ij), which is accessible via the "-descr exp_decay_matrix".
Adding new descriptors is a straight forward task by following the exponential decay matrix example.