Allow molecules to be searched with min/max values #131
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In the minValues parameter, one can pass in things like:
```
{ "properties.heavyAtomCount": 4 }
```
and the results will only contain molecules that have at
least 4 heavy atoms. The maxValues parameter can be used
in a similar way.
If both the minValues and maxValues parameters are used, then
the results will satisfy both.
Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
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This works toward some of the content of this issue. |
Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
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This is ready for review. |
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As a side note, this also provides an indirect way to search for exact values as well, because the user can specify something like |
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Wouldn't it be more efficient to add an endpoint to search for an exact match? I don't know how clever MongoDB is about optimizing that, but it seems a little strange not to simply offer an equality query too. |
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Yes, that makes sense. I can add it. |
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Well, I actually just noticed that everything I added in this PR and more (equality comparisons included) are already available to use in the |
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I thought you knew about that, I think it may need updating to our new document layout. We used it to great effect in a previous project, but it was kept around for reference. It would be nice to update it, and get it working again. |
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Seems like, for the most part, it is working and in good condition. It worked for me for inchi, inchikey, name, formula, smiles, mass, atomCount, and heavyAtomCount. I also tried the The only thing that didn't work for me so far is more complex InChIs. For instance, the InChI that we get from Open Babel for butanol is |
In the minValues parameter, one can pass in things like:
and the results will only contain molecules that have at
least 4 heavy atoms. The maxValues parameter can be used
in a similar way.
If both the minValues and maxValues parameters are used, then
the results will satisfy both.
Signed-off-by: Patrick Avery patrick.avery@kitware.com