espaloma.data.qcarchive_utils.MolWithTargets

class espaloma.data.qcarchive_utils.MolWithTargets(offmol, xyz, energies, gradients)

Bases: tuple

__init__()

Methods

__init__()
count(value, /)	Return number of occurrences of value.
index(value[, start, stop])	Return first index of value.

Attributes

energies	Alias for field number 2
gradients	Alias for field number 3
offmol	Alias for field number 0
xyz	Alias for field number 1

count(value, /)

Return number of occurrences of value.

energies

Alias for field number 2

gradients

Alias for field number 3

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

offmol

Alias for field number 0

xyz

Alias for field number 1