Re: [Rdkit-discuss] MolBlock for a fragment

2012-05-24 Thread Gianluca Sforna
On Thu, May 24, 2012 at 3:38 AM, Andrew Dalke da...@dalkescientific.com wrote: I would like to save the fragment to an SD file. This seems reasonable on the surface. But I don't know enough about the SD file to know how meaningful that is. (For example, the above as a 'fragment SMILES' is

Re: [Rdkit-discuss] MolBlock for a fragment

2012-05-24 Thread Greg Landrum
On Thu, May 24, 2012 at 3:38 AM, Andrew Dalke da...@dalkescientific.com wrote: I would like to save the fragment to an SD file. This seems reasonable on the surface. But I don't know enough about the SD file to know how meaningful that is. (For example, the above as a 'fragment SMILES' is

Re: [Rdkit-discuss] FYI: SVN version currently a bit unstable

2012-05-24 Thread Greg Landrum
I forgot to send this earlier: I moved the new stuff off onto a branch; the trunk in svn is now once again passing all tests. -greg On Tue, May 22, 2012 at 6:13 AM, Greg Landrum greg.land...@gmail.com wrote: Dear all, This weekend I added a new feature to the RDKit trunk that ended up being