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[ENHANCEMENT] Add bonding and atom information to MDANSE

Open ChiCheng45 opened this issue 2 years ago • 1 comments

Is your feature request related to a problem? Please describe. At the moment there is no bonding and atom information in MDANSE. It might be useful to be able to distinguish between different bonding types (single, double, triple, ...) and atoms (aromatic, aliphatic, ...)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 avatar Jan 25 '24 11:01 ChiCheng45

Bonding types could be determined with rdkit see #350.

ChiCheng45 avatar Mar 13 '24 09:03 ChiCheng45