InformaticsMatters/squonk2-cdk

Handle smiles input

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tdudgeon commented

Currently only SD-file inputs are supported, and if SMILES is specified you get a whole lot of misleading errors and failures.
This was added to warn about this: https://github.com/InformaticsMatters/squonk2-cdk/blob/main/app/src/main/java/squonk/jobs/cdk/DescriptorsExec.java#L173-L176

But SMILES input needs to be supported. The related https://github.com/InformaticsMatters/squonk2-smartcyp job already supports this using CDK so it should be fairly simple.