GitHub - asm3-nist/HitList_CoreFinder: This is prototype R code for identifying a core structure given the structures in a hit list.

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This is prototype R code for identifying a core structure given the structures in a hit list.

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Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
ExampleData		ExampleData
Functions		Functions
LICENSE.txt		LICENSE.txt
README.txt		README.txt
main.R		main.R

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Prototype code for identifying "core" structure from a ms library search hit list.

Developers: 	Edward P. Erisman; [email protected]
	   	Arun S. Moorthy; [email protected]

Date: June 15th, 2022.
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Quick Start:

1. Open main.R in a text editor (or IDE). 
2. Confirm the external libraries specified on lines 17-20 are installed in your version of R. 
3. If external packages are installed, edit lines 23-34 to your requirements.
4. Run "main.R" in your R console (R, Rstudio, etc.)


External Packages Details.

For most external packages, they can be installed using a command as follows:

          install.packages("package.name")

and loaded using the command:

          library(package.name)


To install chemmineR and fmcs package (if not already installed), use the following commands:

 if (!requireNamespace("BiocManager", quietly=TRUE))
     install.packages("BiocManager")
 BiocManager::install("ChemmineR")
 
 if (!requireNamespace("BiocManager", quietly=TRUE))
    install.packages("BiocManager")
 BiocManager::install("fmcsR")