Comparing Structures from two Datawarrior Files [message #1947] |
Thu, 29 June 2023 16:35 |
ELFritzen
Messages: 47 Registered: November 2019 Location: North Carolina, US
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I have two Datawarrior Files that I would like to compare the structures. One file is our corporate database, containing all the compounds we have prepared and registered. This file contains 729 compounds. The other file contains structures that have been enumerated using Datawarrior and contains 690 compounds. The enumerated file contains structures that have already been made and registered and I would like to find these structures and eliminate them from the enumerated file, so as not to target them for synthesis again. I've tried using the "Find Similar Compounds in File...." command, but Datawarrior locks up with the display of many "Uncaught Exception:Null" messages being produced. I end up having to force quit Datawarrior. I've tried using either the "Structure of SMILES{FragFp] or the Structure{Exact] options for the Structure Column[comaparison method]: and get the same result. The comparison starts, and eventually freezes Datawarrior. Is there something I'm missing? Or is there a better way to do this?
Thanks in advance for help.
Edward Fritzen
Ed Fritzen
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Re: Comparing Structures from two Datawarrior Files [message #1951 is a reply to message #1948] |
Thu, 06 July 2023 14:51 |
ELFritzen
Messages: 47 Registered: November 2019 Location: North Carolina, US
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Hi zig,
Thanks for your reply and helpful tips. I've found a way to do what I want by merging the two files using structure as the merge key, and by selecting the option to append rows for the compounds not contained in one of the files. I think that works as well.
Ed
Ed Fritzen
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Re: Comparing Structures from two Datawarrior Files [message #1963 is a reply to message #1962] |
Mon, 17 July 2023 17:06 |
ELFritzen
Messages: 47 Registered: November 2019 Location: North Carolina, US
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Hi Thomas,
Thank you for your help. I'm a little hesitant in sharing the files, since they contain proprietary compounds than have not been covered by a patent. I was able to devise a work around as described above. I'll think about it a little more to see if I can provide some files that produce the error I see.
Ed
Ed Fritzen
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