Specifying enforced elements in .ms file #31
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Hi Lee, you can specify the enforced elements with In fact, you can set all kind of config options this way. A list of all available config options can be found in /.sirius-4.7/custom.config |
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This works perfectly. Thanks for the quick reply, Kai! |
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Just for completion: sirius config -hshould give you the list of possible parameters from the command line. |
mfleisch
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…nnotation' into 'master' Resolve "Make spectral scoring function customizable via an annotation" Closes #31 See merge request bright-giant/sirius/sirius-libs!10
mfleisch
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…mono-repo' into 'master' Resolve "Merge sirius-libs into sirius-frontend to create a mono repo." Closes #300, #132, #126, #123, #128, #125, #127, #124, #122, #121, #120, #109, #115, #106, #99, #112, #111, #61, #110, #103, #108, #107, #104, #221, #102, #98, #198, #92, #94, #93, #85, #84, #87, #76, #56, #73, #32, #70, #65, #43, #63, #33, #53, #58, #59, #57, #54, #52, #41, #47, #50, #49, #48, #39, #46, #37, #38, #27, #34, #22, #31, #28, #18, #23, #21, #19, #9, #240, #280, #254, #242, #246, #238, #156, #25, #155, #189, #172, #154, #11, #6, #16, and #4 See merge request bright-giant/sirius/sirius-frontend!106
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Hi, I would like to run the Sirius CLI in batch mode so that I can avoid having to call a new JVM for every formula calculation I am doing, but I need to be able to set different enforced elements for each individual spectrum input. I cannot seem to make this work within the .ms file format. I can of course use the
-Eflag within the CLI arguments, but then the same elemental alphabet will be applied across all calculations. However, when I specify>elementswithin the .ms files, the elemental alphabet seems to be treated analogous to the CLI argument-e(elements considered).Perhaps I'm missing a feature? Please let me know if this is possible or if it could be implemented.
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