megnet.data.qm9 module

Simple qm9 utils, kept here for historical reasons

class AtomNumberToTypeConverter(mapping={'1': 1, '6': 2, '7': 4, '8': 6, '9': 8})[source]

Bases: monty.json.MSONable

Convert atomic number Z into the atomic type in the QM9 dataset

convert(l)[source]
ring_to_vector(l)[source]

Convert the ring sizes vector to a fixed length vector For example, l can be [3, 5, 5], meaning that the atom is involved in 1 3-sized ring and 2 5-sized ring. This function will convert it into [ 0, 0, 1, 0, 2, 0, 0, 0, 0, 0]. :param l: (list of integer) ring_sizes attributes

Returns

(list of integer) fixed size list with the i-1 th element indicates number of

i-sized ring this atom is involved in.