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deal with different kinds of file related to QCEIMS and NIST 17, for example, sdf, msp, jdx,mol;
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ways to calculate scores including Cos, Dot and Match similarity, according to:
https://doi.org/10.1016/1044-0305(94)87009-8, Stein and Scott 1994 https://doi.org/10.1016/1044-0305(94)85022-4, Stein 1994
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plot functions (MSpec.py)
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qceims.out analysis is done by qceimsout.py, which has two modes: -f and -b
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some useful tools in experimental spectra search:
https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nist17
I wrote this small tool to run array through slurm system. It is flexible with CPUs and can help you avoid queuing! To use this tool:
1)copy the array.bash and bin file and the tmol file to your folder.
2)You need to change the settings in array.bash code, including the $workdir and $user
3)run 'bash array.bash [STUCTURE].tmol’
4)after the jobs finished, you can find all the files including result.jdx Under $workdir/[STUCTURE] folder.