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Added DFT qchem interface and rdkit builder#36

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bnebgen-LANL merged 1 commit into
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add_rdkit_qchem
Jun 9, 2026
Merged

Added DFT qchem interface and rdkit builder#36
bnebgen-LANL merged 1 commit into
mainfrom
add_rdkit_qchem

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rdkit_condensed_phase: enables building molecules from smiles strings

qchem_DFT_interface: Enables use of DFT with qchem.

rdkit_condensed_phase: enables building molecules from smiles strings

qchem_DFT_interface: Enables use of DFT with qchem.
@bnebgen-LANL bnebgen-LANL merged commit f7532fd into main Jun 9, 2026
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