extract_molden.extract#

extract_molden.extract(file, do_order_bonds=0)#

Extract from molden input and create molecule object. As the bonds are not defined in a molden file, one can use do_find_bonds to use an algorithm that tries to find bonds. It is still in WIP

Parameters:

  • file (str)

  • do_find_bonds (bool, optional) – if one wants to use an algorithm to find the bonds (WIP)

Returns:

mol (molecule)