It's not a bug but rather an enhancement / feature request : when creating mol objects using the Compound class to then generate a Coulomb matrix with mol.generate_coulomb_matrix, we have to specify the desired size of the Coulomb matrix with the size argument. It would be nice if properties such as the number of atoms were available in the Compound class. Currently I'm working around this by reading in the coordinates and atom types from the xyz files myself and generating Coulomb matrices using the representations.generate_coulomb_matrix function instead.
It's not a bug but rather an enhancement / feature request : when creating mol objects using the
Compound
class to then generate a Coulomb matrix withmol.generate_coulomb_matrix
, we have to specify the desired size of the Coulomb matrix with thesize
argument. It would be nice if properties such as the number of atoms were available in the Compound class. Currently I'm working around this by reading in the coordinates and atom types from the xyz files myself and generating Coulomb matrices using therepresentations.generate_coulomb_matrix
function instead.