Re: [Open Babel] REAL FIX: Atom charge lost in 2.3.x SDF-to-SMILES conversion

2012-05-18 Thread Craig James
Hi Paolo, On Thu, May 17, 2012 at 9:37 PM, Paolo Tosco wrote: > Dear Craig, > > if you read more carefully my post you will see I have *perfectly* clear > the difference between the size of a structure and the length of the > string. Using strncpy instead of strcpy is the first rule to avoid a

Re: [Open Babel] Where can I see the tanimoto formula? (Pybel)

2012-05-18 Thread Park Hyerin
Thank you very much. I need to calculate something which is similar to tanimoto and I can calculate with your answer. REALLY Thank you for your help! Park. -- Live Security Virtual Conference Exclusive live event will cov

Re: [Open Babel] Where can I see the tanimoto formula? (Pybel)

2012-05-18 Thread Noel O'Boyle
Hi Park, I didn't quite understand your original question. Here's how to calculate the Tanimoto coefficient, which is defined as the intersection of two sets/the union of two sets. >>> import pybel >>> molA = pybel.readstring("smi", "CO") >>> molB = pybel.readstring("smi", "CCO") >>> fps = [mol.