Split & Combine Molecules

Split Molecules

API: ui.split_molecules

GUI: Molecules > Split molecules by features

This method adds multiple Molecules to the viewer by splitting the existing Molecules by a feature column. The feature column should be a categorical column. The new Molecules will be named as <old name>_<feature>. For example, if the original Molecules is named Mole-0 and the feature column is pf-id, which takes values 0, 1 and so on, the new Molecules will be named Mole-0_0, Mole-0_1 and so on.

Combine Molecules

There are several ways to combine informations of multiple molecules.

Concatenate multiple Molecules into a single Molecules object

API: ui.concatenate_molecules

GUI: Molecules > Combine > Concatenate molecules

This method concatenates positions, rotations and all the features of multiple Molecules objects into a single object. If each Moelcules object has different features, the missing features will be filled with null values.

Merge Molecules positions, rotations and features

API: ui.merge_molecule_info

GUI: Molecules > Combine > Merge molecule info

This method create a new Molecules object by referencing the positions, rotations and features of other Molecules objects

Copy Molecules feature into another

API: ui.copy_molecules_features

GUI: Molecules > Combine > Copy molecules features

This method simply copies the features of one Molecules object into another.