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42 changes: 31 additions & 11 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -8,27 +8,47 @@ A command line tool to run various biomolecular structural prediction, analysis

## Installation

`rc` relies on the [Rust programming language](https://rust-lang.org/). If you do not already
have Rust installed on your system, see [Rust's Getting Started page](https://rust-lang.org/learn/get-started/).

```bash
cargo install --path .
```

## Basic Usage

### Running Rosetta Score
`rc` is an interface for Rosetta Commons-supported containers, so using it is as simple
as adding `rc run -w` to the beginning of the command you would otherwise directly use
with a container.

### Usage Example: Running Rosetta Score

This command will:
- Use the default [Docker](https://www.docker.com/) container engine
- You will need to have a Docker Daemon installed and running for this
- If you cannot use Docker on your system, see the [next section](#specifying-a-container-engine)
- If you would like to install a Docker Daemon see either the [Docker Engine Installation guide](https://docs.docker.com/engine/install/) or the [Docker Desktop documentation](https://docs.docker.com/desktop/)
- Mount the working directory into the container
- Run the Rosetta score application

Score a PDB structure file using Rosetta:
<!--Score a PDB structure file using Rosetta:

```bash
rc run -w /path/to/working/directory rosetta score \
-out:file:scorefile output.sc \
-in:file:s structure.pdb
```
-->

This command will:
- Use the default Docker container engine
- Mount the working directory into the container
- Run the Rosetta score application
- Output the score file to `output.sc`
Run the Rosetta score executable

```bash
rc run score
```
This should print out the different input and output options for Rosetta's score
executable along with various other pieces of information relevant to how this
executable functions. For a more detailed example of this see the [Examples](examples)
section.

### Specifying a Container Engine

Expand All @@ -39,9 +59,9 @@ rc run -e singularity rosetta score -in:file:s structure.pdb
```

Supported container engines:
- `docker` (default)
- `singularity`
- `apptainer`
- [`docker`](https://www.docker.com/) (default)
- [`singularity`](https://docs.sylabs.io/guides/latest/user-guide/)
- [`apptainer`](https://apptainer.org/)
- `none` (run natively without containers)

### Working Directory
Expand Down Expand Up @@ -132,4 +152,4 @@ See LICENSE file for details.

## Author

Sergey Lyskov
Sergey Lyskov