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leelasd / ligpargen

A repository for tutorials and FAQ's about LigParGen
http://traken.chem.yale.edu/ligpargen/
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Angles in ketones not adding up to 360° #52

Open marvinbernhardt opened 4 years ago

marvinbernhardt commented 4 years ago

Expected Behavior

Acetone (or any ketone) SMILES CC(=O)C -> topology with three angles around central carbon that add up to 360°

Actual Behavior

2*120.4° + 116° != 360° This results in non-planar acetone molecules in a simulation. (I have only looked at .top files)