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RECETOX / recedb

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Inchi and arbitrary smiles to canonical smiles converter #2

Closed xtracko closed 3 years ago

xtracko commented 3 years ago

Choose the proper canonical format of SMILES. Discover the functionality of OpenBabel to convert between various SMILES canonical formats and Inchi formats interchangeably.

martenson commented 3 years ago

@trachtok please track the resolution of the task here and then close it.

trachtok commented 3 years ago

OpenBabel can convert between inchi<->isomeric SMILES<->canonical SMILES and is for now our choice for these conversions.