El 24/01/12 21:05, Nat Echols escribió: > On Tue, Jan 24, 2012 at 11:59 AM, Miguel Ortiz Lombardia > <[email protected]> wrote: >> And really, is it so hard to give a unique identifier to each ligand? > > I'm pretty sure it really is difficult (or at least inconvenient) for > the people at drug companies, because I've heard a few of them > complain about issues like this before (not necessarily with Coot). > > -Nat >
Are they? I can't believe that people working with so big compound libraries have not sorted this problem out, because Coot's behaviour would be the least of their problems. The potential space for names is roughly (25+10)^3. Even if you withdraw some to account for multiple forms of amino-acids, nucleotides, water, ions... it leaves a lot of space. I don't think anyone is going to load in Coot thousands of ligands at the same time. In any case, if they're messy it's not Coot's fault. What worries me here is the mess in Coot guts... I trust Paul of course, but he asked for our opinion and that is mine. -- Miguel Architecture et Fonction des Macromolécules Biologiques (UMR6098) CNRS, Universités d'Aix-Marseille I & II Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France Tel: +33(0) 491 82 55 93 Fax: +33(0) 491 26 67 20 mailto:[email protected] http://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia
