A short description of the project
Project description
An improved version of DP5 analysis developed by Howarth (DOI:10.1039/D1SC04406K). This codebase is refactored for legibility and maintainability.
We strongly recommend using a separate python environment created via conda, uv, or other solution of your choice to run this programme.
DP5 currently supports python>=3.9,<=3.11 (due to the TensorFlow dependency range).
If you do not have uv installed yet:
- macOS (Homebrew):
brew install uv - Linux:
curl -LsSf https://astral.sh/uv/install.sh | sh(orwget -qO- https://astral.sh/uv/install.sh | sh)
To get started:
- clone this repository using
git clone https://github.com/ruslankotl/DP5.git - navigate to the folder on your machine
- create and activate a compatible environment, for example
uv venv --python 3.10 .venv && source .venv/bin/activate - install via
uv pip install -e . - run
pydp4 -s <SD_FILE> -n <NMR_FILE> -w w
NMR files are provided as a list of shifts with assignments, e.g., 153.0(any),125.6(any)
Further documentation for workflow options is available here
Original DP5 code can be found at https://github.com/Goodman-lab/DP5
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