Expand Bonding Graph Implementation
This issues is to discuss the addition of a connectivity module suggested by @ChanceB_1 which would extend the bonding_graph
. Code changes are being traced in Merge Request !26
The current implementation is ad hoc and only accounts bond lengths, charges, and a scaling factor. Proposed improvements include:
- Use validated and accepted bonding methodologies.
- Use data from Drivers (e.g. xTB or QChem)
- Use data from PDBs