Input data structure for molecule

[EasternCaveMan]

Hi Roman,

I've noticed that DataSAIL doesn't currently accept InChI as input for molecules. However, I'm wondering if I could convert the InChI to ECFP and then provide it as input to DataSAIL? It seems that converting InChI to SMILES is quite risky, as indicated in these discussions:
rdkit/rdkit#542
https://sourceforge.net/p/rdkit/mailman/message/36696861/

It would significantly enhance usability if DataSAIL could also accept ECFP as input for molecules, making it more universal.

[Old-Shatterhand]

Yes, fingerprint input may be an idea. What's also possible is to calculate the similarity-matrix on your own and input that with the --e-sim argument as in this example.

[Old-Shatterhand]

This has been solved with commit 35954ce and in PR #22.