DP5 0.1.2

A short description of the project

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 (or wget -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 .

• to also install documentation build dependencies, run uv pip install -e ".[dev]"

• run pydp4 -s <SD_FILE> -n <NMR_FILE> -w w

  For example, run:

cd reassignments/S11
pydp4 -s S11a_.sdf S11b_.sdf -n S11_NMR -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