On 2017-09-13 09:56, TJ O'Donnell wrote:
Let the database do the work for you.  Create a canonical SMILES column
and/or InChI column and declare them to be unique.  As you insert new
rows, postgres will let  you know if there is already a row with the same
Here's some help on how to handle that.

One of the problems with this is it normally fails on the first conflict whereas users very often want a list of all conflicts to look at and see what's up. The above mentions a "special excludes table" in passing but I don't see anything about accessing it or what it actually contains.

If you don't care what molecules get dropped or why, "on conflict ignore" should work very nicely.


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