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Dingyun-Huang / chemdataextractorTADF

ChemDataExtractor 2.1 that has been modified for extracting properties of molecular thermally-activated delayed fluorescent (TADF) materials.
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Details about these TADF molecules #1

Closed JerryShuaiWANG closed 3 months ago

JerryShuaiWANG commented 4 months ago

Dear Dr. Huang,

It is such a great and valuable work.

I am a bit confused about if all the TADF molecules in the database are pure organic (i.e., no metal atoms). Also, are all the molecules represented in SMILES format?

Many thanks, Jerry

Dingyun-Huang commented 4 months ago

Hi Jerry,

Sorry for the late reply. Yes, the database intended to present organic molecular TADF materials only, but there is a small fraction of organo-metallic complexes. Around 5k records out of the 25k records has SMILES strings. Check out Figshare subsidiary database for all records with SMILES. The extraction processes are discussed in details here Sci. Data. paper.

JerryShuaiWANG commented 4 months ago

Hi Dr. Huang,

Thanks for the reply. I have checked the Figshare and can see the samples with SMILES representations. However, cannot find the organo-metallic complexes (sorry for this).

May I kindly know the details about these organo-metallic complexes? For instance, 1) the number 2) the metal elements involved 3) how do the complexes represent?

Many thanks for your time and kindness!

Best, Jerry

Dingyun-Huang commented 4 months ago

Hi Jerry,

The data extraction pipeline is designed to collect molecular TADF materials only. There was no special treatment for organo-metallic complexes, as they have different naming conventions.

There are some tricks that you may want to try.

You are welcome to gather research papers of organo-metallic TADF materials and re-run the data extraction pipeline, which would be a full solution.

Hope this helps, Dingyun

JerryShuaiWANG commented 3 months ago

Hi Jerry,

The data extraction pipeline is designed to collect molecular TADF materials only. There was no special treatment for organo-metallic complexes, as they have different naming conventions.

There are some tricks that you may want to try.

  • Search for compounds with '[' or ']' in their names, as the ligand names are often contained in[].
  • Search for compounds with common metal ions like Cu2+ etc.

You are welcome to gather research papers of organo-metallic TADF materials and re-run the data extraction pipeline, which would be a full solution.

Hope this helps, Dingyun

Hi Dr. Huang,

Thanks for the reply and suggestions.

Have a nice day!

Best, Jerry