diff --git a/.gitignore b/.gitignore index 744ee89..cbc60aa 100644 --- a/.gitignore +++ b/.gitignore @@ -165,9 +165,10 @@ configs/local/default.yaml # Forks /workdir/ /forks/alphafold3/*prediction_outputs/ -/forks/chai-lab/chai-lab/ -/forks/chai-lab/prediction_inputs/ -/forks/chai-lab/prediction_outputs/ +/forks/chai-lab-orig/ +/forks/chai-lab*/chai-lab/ +/forks/chai-lab*/prediction_inputs/ +/forks/chai-lab*/prediction_outputs/ /forks/DiffDock1.0/ /forks/DiffDock/DiffDock/ /forks/DynamicBind/*.npy diff --git a/README.md b/README.md index ed653af..d887a47 100644 --- a/README.md +++ b/README.md @@ -55,9 +55,9 @@ To reproduce, customize, or extend the `PoseBench` benchmark, we recommend fully First, install `mamba` for dependency management (as a fast alternative to Anaconda) ```bash -wget "https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-$(uname)-$(uname -m).sh" -bash Mambaforge-$(uname)-$(uname -m).sh # accept all terms and install to the default location -rm Mambaforge-$(uname)-$(uname -m).sh # (optionally) remove installer after using it +wget "https://github.com/conda-forge/miniforge/releases/download/24.11.3-0/Miniforge3-$(uname)-$(uname -m).sh" +bash Miniforge3-$(uname)-$(uname -m).sh # accept all terms and install to the default location +rm Miniforge3-$(uname)-$(uname -m).sh # (optionally) remove installer after using it source ~/.bashrc # alternatively, one can restart their shell session to achieve the same result ``` @@ -84,7 +84,7 @@ pip install -e . --no-deps # - casp15_ligand_scoring environment (~3 GB) mamba env create -f environments/casp15_ligand_scoring_environment.yaml conda activate casp15_ligand_scoring # NOTE: one still needs to use `conda` to (de)activate environments -pip3 install -e . +pip3 install -e . # NOTE: must comment out `posecheck` requirement in `pyproject.toml` beforehand and restore it thereafter # - DiffDock environment (~13 GB) mamba env create -f environments/diffdock_environment.yaml --prefix forks/DiffDock/DiffDock/ conda activate forks/DiffDock/DiffDock/ # NOTE: one still needs to use `conda` to (de)activate environments diff --git a/environments/casp15_ligand_scoring_environment.yaml b/environments/casp15_ligand_scoring_environment.yaml index 943c233..7dff6cb 100644 --- a/environments/casp15_ligand_scoring_environment.yaml +++ b/environments/casp15_ligand_scoring_environment.yaml @@ -104,5 +104,5 @@ dependencies: - scipy==1.7.3 - six==1.16.0 - spyrmsd==0.6.0 - - tqdm-4.67.1 + - tqdm==4.67.1 - zipp==3.15.0 diff --git a/environments/posebench_environment.yaml b/environments/posebench_environment.yaml index f2f4041..0b4502b 100644 --- a/environments/posebench_environment.yaml +++ b/environments/posebench_environment.yaml @@ -196,7 +196,7 @@ dependencies: - mkl=2022.1.0=h84fe81f_915 - mkl-devel=2022.1.0=ha770c72_916 - mkl-include=2022.1.0=h84fe81f_915 - - mmseqs2=17.b804f=hd6d6fdc_1 + # - mmseqs2=17.b804f=hd6d6fdc_1 # NOTE: This package is only required for failure mode analyses - mpc=1.3.1=hfe3b2da_0 - mpfr=4.2.1=h9458935_1 - munkres=1.1.4=pyh9f0ad1d_0 diff --git a/notebooks/failure_modes_analysis_plotting.ipynb b/notebooks/failure_modes_analysis_plotting.ipynb index 9bd8e06..9d30d91 100644 --- a/notebooks/failure_modes_analysis_plotting.ipynb +++ b/notebooks/failure_modes_analysis_plotting.ipynb @@ -36,6 +36,26 @@ "from posebench.utils.data_utils import parse_fasta" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "#### Install MMseqs2" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "vscode": { + "languageId": "shellscript" + } + }, + "outputs": [], + "source": [ + "!mamba install -c bioconda mmseqs2=17.b804f=hd6d6fdc_1" + ] + }, { "cell_type": "markdown", "metadata": {}, diff --git a/pyproject.toml b/pyproject.toml index 766c8c7..9ba402f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -70,7 +70,7 @@ dependencies = [ "seaborn", # for plotting "setuptools", # for packaging "spyrmsd", # for RMSD calculations - "wrapt_timeout_decorator>=1.5.1", # for preventing certain functions from executing indefinitely + "wrapt_timeout_decorator", # for preventing certain functions from executing indefinitely "tqdm", # progress bars "loguru", # for cleaner logging ]