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papillot avatar papillot commented on June 11, 2024

It's not possible at the moment to create either a covalent bond nor a contact between atoms from different file.
There is a request made to be able to compute contacts (non-covalent interactions) between different entities, which has implications like docking.
In the meantime, if you want to display such bonds, you may create the corresponding cylinder representations "manually" using the coordinates of the terminal atoms.

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hellhorse123 avatar hellhorse123 commented on June 11, 2024

I'm found this code example:
https://codepen.io/arose/pen/VQjBGq

Is this method wrong?

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papillot avatar papillot commented on June 11, 2024

I was not aware of this concatStructure method. This is brilliant!
I suppose the issue might come if you want to compare different ligands docked to the same receptor. But as it is, that's very convenient

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fredludlow avatar fredludlow commented on June 11, 2024

Aside: For viewing interactions for docking results (for example) you can set the masterModelIndex parameter so that interactions are only calculated between each model and the 'master' (so if protein is model 0, then each ligand model 1.. you don't get interactions between different ligand poses). https://github.com/nglviewer/ngl/blob/master/examples/scripts/test/concat.js#L14

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