Dear OpenBabel users, I have several questions regarding OpenBabel usage. 1) Is it possible to compare two databases using obgrep, I mean if I have not only SMARTS pattern, but for example the datasets of ligands which I want to use against other dataset?
2) obconformer generates conformers by Monte Carlo search, what is the difference with 3D obgen in the provided results?? It is just in methods, right? But in obgen Monte Carlo conformational search is performed too, so obgen is like obconf, just the molecular mechanics minimization is also performed? Is it possible to get a series of conformers using OpenBabel like in omega2 software? And obminize also makes optimization of the conformation by moilecular mechanics right? 3) As I understand in GUI by conversion into 3D it is supposed that OpenBabel generates 3D structure like it is done in some conformation generators like Corina, Concord etc, or what does that 3D conversion mean? Best regards, Andrew ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
