Run from sources and manual Docker build

Run Molstruct from sources

1. Clone this repository:

git clone https://github.com/lszeremeta/molstruct.git

If you don't want or can't use git, you can download the zip archive and extract it.

2. Go to the project directory and run Molstruct:

cd molstruct
python -m molstruct

Local Docker build

You need Docker installed.

1. Clone this repository:

git clone https://github.com/lszeremeta/molstruct.git

If you don't want or can't use git, you can download the zip archive and extract it.

2. Go to the project directory and build a Docker image:

cd molstruct
docker build -t molstruct .

3. Run Docker container:

docker run -it --rm --name molstruct-app --mount type=bind,source=/home/user/input,target=/app/input,readonly molstruct

In this case, your local directory /home/user/input has been mounted under /app/input.