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chembl / curation-interface

This is repository to track all bugs and issues related to development of the curation interface
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Copy and paste different chemical formats into skecher. #50

Open mnowotka opened 9 years ago

mnowotka commented 9 years ago

So far copy/paste works only for molfiles. It would be nice if curation interface could recognize other formats, convert them on the fly to molfile and load it into sketcher. This should be done on the client side if possible. Some important formats:

 - *.mrv/cml - can be done on the client side
 - SMILES - have to be done on the server side
 - InChi - server side
 - InChi Key - server side
ljbellis commented 9 years ago

Now, whilst this is a good idea. generally, SMILES --> MOL and INCHI --> MOL don't always give an accurate representation of the compound but it's a good starting tool.

Inchi Key is even worse and I wouldn't recommend converting these.

I have done extensive testing on MOL --> SMILES --> MOL and INCHI too and compared them back to the original molfiles and there are some significant differences.

I wouls personally say that this is a nice enhancement, but as long as you can upload an sdfile or molfile into the sketcher, then this is more than enough for now.