`chemodiv`

is an R package for analysing chemodiversity of
phytochemical data

The package can be used to calculate various types of diversities and dissimilarities for phytochemical datasets. This includes the use of diversity indices and dissimilarity indices that incorporate the biosynthetic and/or structural properties of the phytochemical compounds for the calculations, resulting in comprehensive measures of phytochemical diversity.

The current version of the package can be installed from CRAN.
Alternatively, the developmental version of the package can be installed
from GitHub using the `install_github()`

function from the
`devtools`

package.

```
# Install current version
install.packages("chemodiv")
# Install developmental version
install.packages("devtools") # Install devtools if not already installed
library("devtools")
install_github("hpetren/chemodiv")
```

Detailed usage notes can be found with `help(chemodiv)`

and in the documentation for each function. See the vignette for a
worked example. In short, two datasets are required. First, a dataset on
the relative relative abundance/concentration (i.e. proportion) of
different phytochemical compounds in different samples. Second, a
dataset with the compound name, SMILES and InChIKey for all the
compounds in the first dataset. The following functions can then be
used:

Function `chemoDivCheck()`

checks so that the datasets
used by functions in the package are correctly formatted.

Function `NPCTable()`

uses the deep-learning tool
*NPClassifier* to classify chemical compounds into groups largely
corresponding to biosynthetic pathways. The function
`compDis()`

calculates and outputs a list of dissimilarity
matrices with pairwise dissimilarities between chemical compounds, based
on their biosynthetic and/or structural properties.

Functions `calcDiv()`

, `calcBetaDiv()`

and
`calcDivProf()`

are used to calculate phytochemical diversity
in different ways, using both traditional indices and Hill numbers.
`calcDiv()`

calculates alpha diversity and evenness.
`calcBetaDiv()`

calculates beta diversity.
`calcDivProf()`

generates diversity profiles. Calculations of
functional Hill numbers utilize a dissimilarity matrix generated by the
`compDis()`

function.

Function `sampDis()`

is used to calculate Generalized
UniFrac dissimilarities or Bray-Curtis dissimilarities between samples.
Calculations of Generalized UniFrac dissimilarities utilizes
dissimilarity matrix generated by the `compDis()`

function.

Function `molNet()`

creates a molecular network of the
chemical compounds and calculates some network properties using matrices
generated by the `compDis()`

function.

`molNetPlot()`

and `chemoDivPlot()`

are used to
conveniently create basic plots of the molecular network and different
types phytochemical diversity and dissimilarity calculated by the other
functions in the package.

Function `quickChemoDiv()`

uses many of the other
functions in the package to in one simple step calculate and visualize
chemodiversity for users wanting to quickly explore their data using
standard parameters.

Petrén H., T.G. Köllner and R.R Junker. 2022. Quantifying
chemodiversity considering biochemical and structural properties of
compounds with the R package *chemodiv*. bioRxiv doi:
10.1101/2022.06.08.495236.