- May 30, 2019
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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- May 29, 2019
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Todor Kondic authored
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Todor Kondic authored
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- May 22, 2019
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Todor Kondic authored
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- May 18, 2019
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Todor Kondic authored
* mix.R: ** rmbmix: Vectorised version of rmbmix.single
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Todor Kondic authored
* mix.R ** rmbmix.single Argument stgs_alist can be either an alist of settings, or a file in YAML format that consists of that subset of settings which differs from the defaults. ** rmbmix.gen_comp_list CAS default to NA, if no CASRN provided
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- May 17, 2019
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Todor Kondic authored
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Todor Kondic authored
* mix.R ** rmbmix.single Add the archive directory argument. Also, perform steps 2-8 of the standard workflow.
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Todor Kondic authored
* mix.R ** rmbmix.gen_comp_list Returns the number of compounds now. ** rmbmix.single Does the first step in the workflow. Prints out the message singifying whic file is currently being processed in order to associate with any possible warning messages. This association may break if we switch to parallel.
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Todor Kondic authored
* mix.R ** rmbmix.single Settings have to be generated first, then the compound list and finally the file list.
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Todor Kondic authored
* mix.R ** rmbmix.mkdir Generates temporary work dir to hold on-the-fly metadata. ** rmbmix.gen_comp_list Generate compound list. ** rmbmix.single Extend to include the work directory.
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Todor Kondic authored
* mix.R ** (rmbmix.mk_sett_file): Function that generates the setting file based on a named list imput. ** (rmbmix.single): Unfinished stub.
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- May 16, 2019
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Todor Kondic authored
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