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ComPlat / chemotion_REPO

Repository for samples, reactions and related research data
https://www.chemotion-repository.net
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Find all samples containing a metal atom #91

Open tilfischer opened 8 months ago

tilfischer commented 8 months ago

Dear all,

I recently wanted to find all samples which contain a metal atom via the Chemotion Repository UI, so I opened the structure search added a reaction arrow and added "Any Metal" M from the Generic Groups to the right. For a similarity search this gave a 500 and for the substructure search I received an empty results list.

I then removed the reaction arrow and just searched for "Any Metal" M again, which also gave an error for the similarity search but many results for the substructure search. However, most of the samples shwon did not contain any metal atom. The first result for my search was https://dx.doi.org/10.14272/NVNLHLRVSHJKBN-UHFFFAOYSA-N.1 which does not contain a metal atom and is the product of reaction https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-NVNLHLRVSH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ which uses lewis acidic SnCl2.

I thought that the sample was listed because a metal was used in its synthesis. However, I selected the second sample from the results list which was https://dx.doi.org/10.14272/FKSHOQTWUWCWTG-UHFFFAOYSA-N.1 which is the product of reaction https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-FKSHOQTWUW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ where no metal is involved at all. Consequently, my initial guess seems to be wrong.

How to achieve such a search via the UI? I want to get all samples containing a metal atom.

Best, Tillmann

cllde8 commented 7 months ago

Dear @tilfischer

Thank you for reporting this issue. We found a flaw in the similarity search function that caused the error you encountered. We have resolved the issue. Please feel free to test it and share any feedback you may have with us. Thank you very much for your comments.

Best regards, Claire

tilfischer commented 7 months ago

Dear Claire,

Thank you for your response. I tested again. The similarity search still gives no results. Somehow this is ok to me, because what should a similarity of 70% to "Any Metal" M mean? However, with the substructure search I still get a lot of samples which actually do not contain a metal.

How to achieve such a search via the UI? I want to get all samples containing a metal atom (or ion)?

Best, Tillmann