### Run LiraSearch Similarity Search Example

Source: https://github.com/gaintherapeutics/lirasearch/blob/main/README.md

Navigate to the example directory and execute the LiraSearch similarity search script. This demonstrates how to use the tool with precomputed tmesh files.

```bash
cd example
julia ../sh_coeffs.jl .
```

--------------------------------

### Install Julia Dependencies for LiraSearch

Source: https://github.com/gaintherapeutics/lirasearch/blob/main/README.md

Install the necessary Julia packages for running LiraSearch without a Docker container. Ensure Julia is installed on your system first.

```julia
julia -e 'using Pkg; Pkg.add.(["Glob", "Printf", "ArgParse", "TimerOutputs", "GeometryBasics", "ImplicitBVH", "Distributions"])'
```

--------------------------------

### Build LiraSearch Docker Image

Source: https://github.com/gaintherapeutics/lirasearch/blob/main/README.md

Clone the LiraSearch repository and build the Docker image locally. This is useful for running LiraSearch via the command-line.

```bash
# Clone the repo
git clone https://github.com/gaintherapeutics/LiraSearch.git
cd LiraSearch/docker
docker build -t lirasearch:latest .
```

--------------------------------

### Run LiraSearch Commands within Docker

Source: https://github.com/gaintherapeutics/lirasearch/blob/main/README.md

Commands to execute after entering the LiraSearch Docker container interactively. These commands perform ESP charge prediction, ESP surface generation, and spherical harmonics coefficient calculation.

```bash
python -m esp_dnn.predict -m ligand -i . -o .
```

```bash
esp-surface-generator ligand.pdb.pqr ligand.pdb.tmesh
```

```bash
sh-coeff-calculator .
```

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