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
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
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
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