| Latest release |   |
|---|---|
| Status |  |
New, independent implementation of Topology.from_pdb
OpenFF Pablo is bound by a Code of Conduct.
To build OpenFF Pablo from source,
we highly recommend using virtual environments.
If possible, we strongly recommend that you use
Anaconda as your package manager.
Below we provide instructions both for conda and
for pip.
Ensure that you have conda installed.
Create a virtual environment and activate it:
conda create --name pablo
conda activate pablo
Install the development and documentation dependencies:
conda env update --name pablo --file devtools/conda-envs/test_env.yaml
conda env update --name pablo --file docs/requirements.yaml
Build this package from source:
pip install -e .
If you want to update your dependencies (which can be risky!), run:
conda update --all
And when you are finished, you can exit the virtual environment with:
conda deactivate
To build the package from source, run:
pip install -e .
If you want to create a development environment, install the dependencies required for tests and docs with:
pip install -e ".[test,doc]"
The OpenFF Pablo source code is hosted at https://github.com/openforcefield/openff-pablo and is available under the GNU General Public License, version 3 (see the file LICENSE).
Copyright (c) 2025, Josh Mitchell
Project based on the OpenFF Cookiecutter version 0.1.