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. This is specifically used for this problem, do not use it elsewhere. The code is here for historical reasons.
Atomic number to atomic type converter :param mapping: mapping dictionary :type mapping: dict
- ring_to_vector(z_list: list, max_size: int = 9) list [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 z_list: (list of integer) ring_sizes attributes :param max_size: (int) maximum number of atoms in the ring
- Returns
- (list of integer) fixed size list with the i-1 th element indicates number of
i-sized ring this atom is involved in.