Shunyang2018 / QCEIMS-analysis

python codes to analyse results generated by QCEIMS

QCEIMS-analysis

1. deal with different kinds of file related to QCEIMS and NIST 17, for example, sdf, msp, jdx,mol;

2. 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

3. plot functions (MSpec.py)

4. qceims.out analysis is done by qceimsout.py, which has two modes: -f and -b

5. some useful tools in experimental spectra search:

https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nist17

jobarray tool:

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.