Enable the assignment of Forcefiled parameters to generated molecules.

InnocentBug / G-BigSMILES

Generator of SMILES string from bigSMILES with extension

GNU General Public License v3.0

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Enable the assignment of Forcefiled parameters to generated molecules. #48

Closed InnocentBug closed 9 months ago

InnocentBug commented 9 months ago

This is a more crude implementation for now. Build on this helper class, we intent to implement more sophisticated outputs and maybe better assignement strategies for large molecules.

trunk-io[bot] commented 9 months ago

😎 Merged successfully (details).

InnocentBug commented 9 months ago

/trunk merge