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 # Generate Mass and Inclusion Lists
 
 ## Purpose
 
 The purpose of the script is to generate a mass lists, which can be imported into `Compound Discoverer`.
 It also creates inclusion lists for positive and negative mode with predicted NCE for the use on a QExactivePlus.
 The script uses the `PubChem` database and for every compound a request is sent, thus the code can run for some time.
 
 ## Input
 
-The scripts needs 1 txt file as input that contains the SMILES of compounds (one string per line).
+The scripts needs one txt file as input that contains the SMILES of compounds (one string per line).
 
 ## Output
 
 Mass and two inclusion lists as well as an overview with SMILES, Name, CAS, Formula, monoisotopic mass and InchiKey as csv file.
 Additionally, a txt file is created containing the maximal element count of C, H, O, N, S, P, Cl, Br an I (useful for `Compound Discoverer` workflow).
 The output paths are per default the same folder as the script.
 
 ## Installation
 
 Step by step guide for non-python users:
 
 1. [Download Anaconda](https://docs.anaconda.com/anaconda/install/index.html) and install it, then run `Anaconda Navigator`
 2. create new environment under the `Environment` tab, select python version 3.6.13
 3. you need to install some python packages for this script to work:
-	3.1. go to environments, click `play button` on newly created environment, open Terminal
-	3.2. run following lines individually (need to confirm: type `y` and press `enter`)(might take a while): 
-		`conda install -c rdkit rdkit`
-		`pip install pubchempy`
-	3.3. check if pandas is installed and active according to [this Tutorial](https://docs.anaconda.com/anaconda/navigator/tutorials/pandas/)	
+3.1. go to environments, click `play button` on newly created environment, open Terminal
+3.2. run following lines individually (need to confirm: type `y` and press `enter`)(might take a while): 
+`conda install -c rdkit rdkit`
+`pip install pubchempy`
+3.3. check if pandas is installed and active according to [this Tutorial](https://docs.anaconda.com/anaconda/navigator/tutorials/pandas/)	
 4. open `Anaconda Navigator`, go to `Home` tab, check if `Applications on` is set to the new environment
 5. click `gear icon` on `Spyder` > install specific version > 5.0.5 and wait for installation to finish
 6. click `launch button` below `Spyder`
 7. open the script: `smiles_to_mass_and_inclusion_list.py`
 8. change the pathway of the input files according to the filepath on your harddrive
 9. click somewhere in the left window and press `F5` or click `Run File`, if Run settings windows appears, click `Run`
 10. wait for the script to finish running (may take a while, `Script finished successfully` marks end of script)