chemqulacs.util.utils module#
- chemqulacs.util.utils.almost_equal(x, y, threshold=1e-08)[source]#
Returns if two arrays are element-wise equal within a
threshold.
- chemqulacs.util.utils.get_geometry_from_pubchem(name)[source]#
Get a geometry file from PubChem using pubchempy
- Parameters:
name – name of molecule
- Returns:
two-dimensional arrays of coordinates
- Return type:
numpy array
Examples
>>> geom_water = get_geometry_from_pubchem('water') >>> mol = gto.M(atom=geom_water,basis='sto-3g')