update?

[hkmztrk]

Hello,

I read your paper and found it really interesting. I will try to use enumerated SMILES in my study as well. I think you have updated your code recently, because the script to enumerate SMILES I was working on looks different than the current one. I'd like to know how they are different from each other.

Thanks!

The one I was using:
canonical, s = get_mol_set(ligands[ligid], tries=10)

The current one:

for i in range(10):
    print sme.randomize_smiles("CCC(=O)O[C@@]1(CC[NH+](C[C@H]1CC=C)C)c2ccccc2")

[EBjerrum]

Sorry, missed your comment. Seems pretty old now, hope you solved it.