Installation

Prequisites

  • Python>=3.12

  • uv (optional but recommended)

uv pip install chempleter

python -m pip install chempleter

  • Clone the chempleter repo:

    git clone https://github.com/davistdaniel/chempleter.git

  • Inside the project directory, execute in a terminal:

    • For CPU:

      uv sync

    • For GPU, CUDA 12.8:

      uv sync --extra gpu128

Note

By default, the CPU version of pytorch will be installed and used by Chempleter. Alternatively, you can install a PyTorch version compatible with your CUDA version by following the Pytorch documentation. To use the validation module of chempleter, you must install matplotlib and tqdm. In this case, you must install chempleter with:

uv pip install "chempleter[validation]"

Starting Chempleter’s GUI

uv run chempleter-gui

python -m chempleter.gui

Importing chempleter as a library

import chempleter

Using chempleter

See using chempleter.