Home » DataWarrior » Functionality » Filter out nasty functions (to design a macro to filter all nasty functions their names should be included )
| Re: Filter out nasty functions [message #1928 is a reply to message #1922] |
Tue, 13 June 2023 21:33   |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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Dear Julio,
postscript to what DW considers a nasty (organic) function: DW builds on openchemlib,[1] a relevant part of it is `NastyFunctionDetector.java`.[2] With varying success one can recover a structure scheme (encoded in the idcode [A-Z, a-z, @, tilde, accent grave and circonflexe, backslash; no numbers] which is enclosed in double quotes) by copy-paste into DataWarrior's sketcher. Because sometimes the recovery failed (e.g., entry oxirane/aziridine), I enclose both the file in question, as well as the .dwar retaining the original description about this set of 50 motifs.
Sincerely,
Norwid
[1] https://github.com/Actelion/openchemlib
[2] https://github.com/Actelion/openchemlib/blob/master/src/main /java/com/actelion/research/chem/NastyFunctionDetector.java
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