fix: Improve handlng of heavy-atom-only inputs in RDKit conversion - #7
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fix: Improve handlng of heavy-atom-only inputs in RDKit conversion#7vandan-revanur wants to merge 1 commit into
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Fixes: Issue rowansci#6 [Problem] - Heavy-atom-only inputs (e.g. from PDB files) were causing failures in bond assignment. - Previous fallback methods returned disconnected atoms, leading to incorrect SMILES representations. [Solution] - Implemented a new method to create RDKit molecules from heavy-atom-only coordinates. - Added a retry mechanism using `DetermineConnectivity` when bond determination fails.
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Fixes: #6
[Problem]
[Solution]
DetermineConnectivitywhen bond determination fails.