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ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
GNU General Public License v3.0
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[ENHANCEMENT] Create molecule labels and allow molecule selection in the GUI #296

Closed MBartkowiakSTFC closed 2 months ago

MBartkowiakSTFC commented 7 months ago

Is your feature request related to a problem? Please describe. Some algorithms like AngularCorrelation require the user to specify which molecule will be used in the analysis, and which atoms in the molecule determine a vector direction. At the moment the GUI does not show what molecules exist in the trajectory. Also, it is not guaranteed that molecules are defined, or that they have labels.

Describe the solution you'd like Molecule labels should be InChi strings generated by rdkit. We need to investigate if equivalent atoms in molecules can be selected using rdkit as well. GUI widgets for AtomListConfigurator should allow the user to pick a molecule from the list of existing molecules, and then specific atoms within the molecule.

Describe alternatives you've considered MoleculeFinder analysis type could be used as the starting point for labelling molecules.

Additional context N/A

MBartkowiakSTFC commented 2 months ago

This has been implemented using rdkit.