Re: [Open Babel] Confusion in similarity search

Hi, > fs and fpt formats are not really intended to be used together. > > If you want (...) Thanks for the tips and bugs tracking! Regards, Pascal -- Precog is a next-generation analytics platform capable of advanced an

Re: [Open Babel] Confusion in similarity search

On 11/04/2013 15:45, Pascal Muller wrote: > Hi, > > In a similarity search, obabel consider another molecule than the > reference I'm giving. > > My library being test.smi: > > C1(=CC2=C(C(C(C2)(C#N)C#N)(CC(=O)C)C#N)C(=O)N)C(=O)NC(=O)S1 A > C1(=Cc2c(oc3c(cc(cc3)Br)c2=O)C(=O)N)C(=O)NC(=O)S1B >

Re: [Open Babel] Confusion in similarity search

> Any ideas apart from shuffling the smiles file? :) At least, for this question, it's ok, I get round the problem to fetch all the values I need. Regards, Pascal -- Precog is a next-generation analytics platform capable

[Open Babel] Confusion in similarity search

Hi, In a similarity search, obabel consider another molecule than the reference I'm giving. My library being test.smi: C1(=CC2=C(C(C(C2)(C#N)C#N)(CC(=O)C)C#N)C(=O)N)C(=O)NC(=O)S1 A C1(=Cc2c(oc3c(cc(cc3)Br)c2=O)C(=O)N)C(=O)NC(=O)S1B C1(=CC2=C(C(C(C2)(C#N)C#N)(C22=O)C#N)C(=O)N)C(=O)NC(=O