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

[Rdkit-discuss] MolBlock for a fragment

2012-05-23 Thread Andrew Dalke
My MCS code finds a subset of the atoms and bonds in each input structure. This is a connected fragment. It could be as simple as two aromatic atoms bonded by an aromatic bond. I would like to save the fragment to an SD file. This seems reasonable on the surface. But I don't know enough about