User 59bc43367b
25-10-2007 20:22:50
I am scratching my head over how to handle this scenario;
1. I get multiple sdf files from labs/researchers
2. I compile a table of unique structures - uniques
3. I return sdf to labs/researchers with an additional field - cd_id from my uniques table.
When I import structures, I can choose to ignore duplicates. But what I really need is a way to add associated data for a duplicate to some field in uniques table. So I know that structure_nnnn was duplicate so it was not added to my uniques table but I can later query this field to know which structure fm input.sdf matched an existing structure.
Only way I can think of is to import input.sdf with no duplicates option. Then read the input.sdf, for each structure do an Exact search on uniques table, if a hit is found, get the cd_id from uniques and use it to create input_enhanced.sdf - there has to be a shorter/easier way!
1. I get multiple sdf files from labs/researchers
2. I compile a table of unique structures - uniques
3. I return sdf to labs/researchers with an additional field - cd_id from my uniques table.
When I import structures, I can choose to ignore duplicates. But what I really need is a way to add associated data for a duplicate to some field in uniques table. So I know that structure_nnnn was duplicate so it was not added to my uniques table but I can later query this field to know which structure fm input.sdf matched an existing structure.
Only way I can think of is to import input.sdf with no duplicates option. Then read the input.sdf, for each structure do an Exact search on uniques table, if a hit is found, get the cd_id from uniques and use it to create input_enhanced.sdf - there has to be a shorter/easier way!