Metadata-Version: 2.4
Name: DP5
Version: 0.1.2
Summary: A short description of the project
Author: Kristaps Ermanis, Alexander Howarth
Maintainer-email: Ruslan Kotlyarov <rk582@cam.ac.uk>
Project-URL: Documentation, https://ruslankotl.github.io/DP5/index.html
Project-URL: Source, https://github.com/ruslankotl/DP5
Requires-Python: <=3.11,>=3.9
Description-Content-Type: text/markdown
Requires-Dist: tomli
Requires-Dist: numpy<2
Requires-Dist: rdkit
Requires-Dist: lmfit
Requires-Dist: matplotlib
Requires-Dist: scipy>=1.10
Requires-Dist: nmrglue
Requires-Dist: tqdm
Requires-Dist: scikit-learn
Requires-Dist: pathos
Requires-Dist: pandas
Requires-Dist: statsmodels
Requires-Dist: tensorflow<=2.14,>=2.13; sys_platform != "darwin" or platform_machine != "arm64"
Requires-Dist: tensorflow-metal>=1.0; sys_platform == "darwin" and platform_machine == "arm64"
Requires-Dist: dill
Requires-Dist: joblib
Requires-Dist: networkx>=3
Provides-Extra: dev
Requires-Dist: sphinx==7.4.7; extra == "dev"
Requires-Dist: sphinx-rtd-theme==2.0; extra == "dev"

An improved version of DP5 analysis developed by Howarth (DOI:[10.1039/D1SC04406K](https://doi.org/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](https://ruslankotl.github.io/DP5/)

Original DP5 code can be found at [https://github.com/Goodman-lab/DP5](https://github.com/Goodman-lab/DP5)
