---
title: "Lipinski Evaluation of Drug Molecules"
author: "George Oche Ambrose"
date: "3/9/2024"
output: rmarkdown::html_vignette
vignette: >
  %\VignetteIndexEntry{Lipinski Evaluation of Drug Molecules}
  %\VignetteEngine{knitr::rmarkdown}
  %\VignetteEncoding{UTF-8}
---

```{r, include = FALSE}
knitr::opts_chunk$set(
  collapse = TRUE,
  comment = "#>"
)
```

```{r setup}
library(LipinskiFilters)
```
Set working directory containing co-catenated compounds in SDF format

```{r}
file<-system.file("extdata", "test.sdf", package = "LipinskiFilters")
```


Read sdf molecules

```{r}
mols<-load.molecules(file)
```


Computing Molecular Properties
You can compute molecular properties using the compute_properties function. Here's an example:
```{r}
properties <- compute_properties(mols)
print(properties)
```


Creating Lipinski Plots
Visualize Lipinski Rule of Five parameters using the create_lipinski_plots function:
```{r}
create_lipinski_plots(properties)
```

Druglikeness evaluation

```{r}
assess_drug_likeness(properties)
```


Bioavailability prediction

```{r}
predict_oral_bioavailability(properties)
```
