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forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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bug fix for arg smiles template #20

Closed althea-hansel closed 2 years ago

althea-hansel commented 2 years ago

Original arginine smiles template was for neutral sidechain. Changed to represent charged sidechain.

Also catch some RDKit exceptions resulting from errors in assigning bonds from template, raise RuntimeError with more information.

diogomart commented 2 years ago

Closing because we will abandon hard-coded SMILES.