David Sehnal

For performance reasons, Mol* stores bonds in two places. Given a `Structure` object, you can find bonds between atoms that are not part of the same units in `s.interUnitBonds`. For...

Thanks, I've pushed a fix.

The "tensor space" corresponds to the grid coordinates, not cartesian. To apply geometric transform (going from grid to cartesian), you need to set the `Grid.transform` field (matrix and spacegroup are...

There are two basic ways to apply custom coloring to residues: - Write a custom theme that takes the coloring data as params. See for example the [validation report coloring...

- `plugin.managers.structure.hierarchy.current` for `StructureComponentRef`s - EDIT: or just copy the relevant part of `setStructureOverpaint` to your code - You can execute a query for example with `Script.getStructureSelection` and converting it...

The queries only work within a single structure. However, it would be possible to create a query and a more generalized UI that does what you need. Roughly: - Add...

Sorry for the late response, but do you still need help with this?

Do you still need help with this?

Some pointers: - The `hierarchy.applyPreset` call will return an object with selectors. One of them (can't remember from top of my head), will correspond to the structure passed to the...

Not with the current default implementation. But additional queries could be added with different radii; or even special controls which allow the users to type the radius.