diff --git a/README.md b/README.md index 8d75fcd..0a6ce0d 100644 --- a/README.md +++ b/README.md @@ -6,14 +6,6 @@ A web application for Chebifier is available at https://chebifier.hastingslab.or ## Installation -Not all models can be installed automatically at the moment: -- `chebai-graph` and its dependencies. To install them, follow -the instructions in the [chebai-graph repository](https://github.com/ChEB-AI/python-chebai-graph). -- `chemlog-extra` can be installed with `pip install git+https://github.com/ChEB-AI/chemlog-extra.git` -- The automatically installed version of `c3p` may not work under Windows. If you want to run chebifier on Windows, we -recommend using this forked version: `pip install git+https://github.com/sfluegel05/c3p.git` - - You can get the package from PyPI: ```bash pip install chebifier @@ -29,6 +21,17 @@ cd python-chebifier pip install -e . ``` +By default, the models of the ensemble are not installed. +You can install them with the `[models]` extra: +```bash +pip install chebifier[models] +``` + +The Graph Neural Networks depend on `torch_geometric` and `torch_scatter` which you need to install separately ([depending on your CUDA version](https://pytorch-geometric.readthedocs.io/en/latest/install/installation.html)). E.g. +```bash +pip install torch==2.12.0 torch_scatter torch_geometric -f https://data.pyg.org/whl/torch-2.12.0+cpu.html +``` + ## Usage ### Command Line Interface diff --git a/pyproject.toml b/pyproject.toml index 60cd4fb..e6f5cb4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "chebifier" -version = "1.2.1" +version = "1.2.2" description = "An AI ensemble model for predicting chemical classes" readme = "README.md" requires-python = ">=3.9" @@ -22,18 +22,10 @@ dependencies = [ "pyyaml", "tqdm", "rdkit", - # Package to install manually if required - #"chebai>=1.0.1", - #"chemlog>=1.0.4", - - # pypi does not support git dependencies - #"chemlog_extra @ git+https://github.com/ChEB-AI/chemlog-extra.git", - - # forked version of c3p is windows-compatible - #"c3p @ git+https://github.com/sfluegel05/c3p.git" + "jsonargparse[signatures]==4.27.7", + "scikit-learn" ] - [tool.setuptools] packages = ["chebifier", "chebifier.ensemble", "chebifier.prediction_models"] @@ -42,3 +34,12 @@ chebifier = ["*.yml"] [project.optional-dependencies] dev = ["black", "isort", "pre-commit"] + +models = [ + "chebai_graph==1.0.0", + "chebai==1.2.0", + "chemlog-extra==1.0.1", + "c3p" + # forked version of c3p is windows-compatible + #"c3p @ git+https://github.com/sfluegel05/c3p.git" +]