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Flattening a Compound removes all hierarchy; it would be good to have a function that will still perform a similar operation but provide an additional level associated with which molecules are connected.
For example, take the following compound:
Compound, 28 particles, 18 bonds, 4 children
> ├── [C x 1], 1 particles, 0 bonds, 0 children
> ├── [Compound x 1], 3 particles, 2 bonds, 1 children
> │ └── [tip3p x 1], 3 particles, 2 bonds, 3 children
> │ ├── [H2 x 1], 1 particles, 1 bonds, 0 children
> │ ├── [H3 x 1], 1 particles, 1 bonds, 0 children
> │ └── [O1 x 1], 1 particles, 2 bonds, 0 children
> └── [Compound x 2], 12 particles, 8 bonds, 4 children
> └── [Compound x 4], 3 particles, 2 bonds, 1 children
> └── [tip3p x 1], 3 particles, 2 bonds, 3 children
> ├── [H2 x 1], 1 particles, 1 bonds, 0 children
> ├── [H3 x 1], 1 particles, 1 bonds, 0 children
> └── [O1 x 1], 1 particles, 2 bonds, 0 children
And condense it to:
Compound, 28 particles, 18 bonds, 10 children
> ├── [C x 1], 1 particles, 0 bonds, 0 children
> └── [tip3p x 9], 3 particles, 2 bonds, 3 children
> ├── [H2 x 1], 1 particles, 1 bonds, 0 children
> ├── [H3 x 1], 1 particles, 1 bonds, 0 children
> └── [O1 x 1], 1 particles, 2 bonds, 0 children
This could be very useful for complex construction, where the hierarchy is useful for simplifying construction, but makes it harder to manipulate the Compound later on.
The text was updated successfully, but these errors were encountered:
Flattening a Compound removes all hierarchy; it would be good to have a function that will still perform a similar operation but provide an additional level associated with which molecules are connected.
For example, take the following compound:
Compound, 28 particles, 18 bonds, 4 children
And condense it to:
Compound, 28 particles, 18 bonds, 10 children
This could be very useful for complex construction, where the hierarchy is useful for simplifying construction, but makes it harder to manipulate the Compound later on.
The text was updated successfully, but these errors were encountered: