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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] Add bonding information to MDANSE #286

Open ChiCheng45 opened 9 months ago

ChiCheng45 commented 9 months ago

Is your feature request related to a problem? Please describe. At the moment there is no bonding information in MDANSE. It might be useful to be able to distinguish between different bonding types (single, double, triple, ...) in the future. This might be important if we want to allow the user to make more complex atom selections.

Describe the solution you'd like The way bonding in MDANSE needs to be refactored and a bonding type needs to be added to the chemical entities.

ChiCheng45 commented 7 months ago

Bonding types could be determined with rdkit see #350.