Linting and updates (#53)

* transfer less data to gpu * add rigid uitls * add graph model hparams * add hparams * add support for loading hparam override * add optional hparam override to finetune run config * set in memory=True as default for cath and fold classification datasets * add torch geometric compile * fix scenario where only seq_pos_enc is a node feature * refactor logging to use a single logging call * remove duplicated entry * minor linting * formatting * add pre-trained inverse folding config * add EGNN pretraining config * add find graph encoder hparams * add baseline inverse folding config * add linters to toml * add pre-commit config * Add porject support for py311 * Add cpu index url for torch for CI * add cpu torch source * rollback to max python 3.10 due to lack of torchdrug support * bump graphein to 1.7.4 for PyG 2.4+ support (and backwards compatibility * add warning log * add list to track processed files in case of overwrite * addmodel attribution script * update graphein version to 1.7.5+ and add captum dependency * add some more docstrings, clean up * add attribution to cli * update gitignore * add DDP support #44 * update readme * update readme * ignore igfold dataset in overwrite test * add IGFold prediction datasets * Add igfold datamodule * fix binary graph classification config * add cdconv model * fix test fixture * update docs * linting * linting * add full model config for finetuning * linting * fix device request logging * add multihot label encoder * speed up positional encoding computation * fix device logging * add num_classes to GO datasets * lint cdconv config * add multilabel classification task configs * refactor f1_max for multilabel classif. * add auprc to classification metrics, linting * linting * set in_memory=True as default for GO datasets * clean up EC dataset * clean up GO dataset * improve instantiation test * set ec to in memory * fix GO labelling * fix metrics memory leak * add ec_Reaction sweep * Ignore local Conda env in project directory * add missing mace ca_angles hparams * add addev config * A dataset loading script for antibody_developability.py * add esm BB config * Add ESM config for all feature schemes * add ppi prediction task updates * add ppi sweep config * Update test script for masif_dataset.py * Update path for masif_site in test script * mask additional attributes in PPI site prediction * resolve sequence tokenization * refactor chain identification * fix error in error fix * Fix fix of a fix * exclude erroneous examples * fix edge cases * fix edge cases * add model io utils * standardise default features for train and finetune configs #61 * refactor to new recommended jaxtyping/beartype syntax * typechecker refactor for esm * typechecker refactor for dataset base * lint * remove merge artifact from poetry.lock * fix beartype import * fix broken lock file * fix broken poetry.lock and update jaxtyping dependency * fix broken poetry.lock and update jaxtyping dependency * use mamba in test workflow * fix pyg wheel link for torch > 2.1.0 * update tests * lint * fix test * set dummy labels on example_batch * fix zenodo url * fix zenodo url * fix beartype import name * add changelog * add attribution to toc * Update install instructions to PyTorch 2.1.2+, and sync docs with README.md line-by-line * fix malformed HTML in quickstart components * minor fixes to docs --------- Co-authored-by: Arian Jamasb <[email protected]> Co-authored-by: Jamasb <[email protected]> Co-authored-by: Jamasb <[email protected]> Co-authored-by: Jamasb <[email protected]> Co-authored-by: Alex Morehead <[email protected]> Co-authored-by: Jamasb <[email protected]>
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diff --git a/.github/workflows/code-tests.yaml b/.github/workflows/code-tests.yaml
@@ -19,16 +19,20 @@ jobs:
     strategy:
       matrix:
         platform: [ubuntu-latest, macos-latest, windows-latest]
-        python-version: [3.9, "3.10", 3.11]
+        python-version: [3.9, "3.10"]
     runs-on: ubuntu-latest
 
     steps:
       - name: Checkout repository
         uses: actions/checkout@v3
-      - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2.3.1
+      - name: Setup miniconda
+        uses: conda-incubator/setup-miniconda@v2
         with:
+          auto-update-conda: true
+          miniforge-variant: Mambaforge
+          channels: "conda-forge, pytorch, pyg"
           python-version: ${{ matrix.python-version }}
+          use-mamba: true
       - id: cache-dependencies
         name: Cache dependencies
         uses: actions/[email protected]

diff --git a/.gitignore b/.gitignore
@@ -143,12 +143,12 @@ proteinworkshop/data/*
 !proteinworkshop/data/.gitkeep
 
 logs/
+ProteinWorkshop/
 wandb/
 .DS_Store
 .env
 
+# Explanations
+explanations/
 # Visualisations
 visualisations/
-
-# Explanations
-explanations/
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -0,0 +1,25 @@
+repos:
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.5.0
+  hooks:
+    - id: trailing-whitespace
+    - id: end-of-file-fixer
+    - id: check-yaml
+    - id: check-added-large-files
+- repo: https://github.com/ambv/black
+  rev: 23.9.1
+  hooks:
+    - id: black
+- repo: https://github.com/jsh9/pydoclint
+  # pydoclint version.
+  rev: 0.3.3
+  hooks:
+    - id: pydoclint
+      args:
+        - "--config=pyproject.toml"
+- repo: https://github.com/astral-sh/ruff-pre-commit
+  # Ruff version.
+  rev: v0.1.1
+  hooks:
+    - id: ruff
+      args: [--fix, --exit-non-zero-on-fix]
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,3 +1,33 @@
+### 0.2.6 (Unreleased)
+
+
+
+#### Datasets
+
+* Adds to antibody-specific datasets using the IGFold corpuses for paired OAS and Jaffe 2022 [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Set `in_memory=True` as default for most (small) datasets for improved performance [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Fix `num_classes` for GO datamodules * Set `in_memory=True` as default for most (downstream) datasets for improved performance [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Fixes GO labelling [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+
+
+### Features
+* Improves positional encoding performance by adding a `seq_pos` attribute on `Data/Protein` objects in the base dataset getter. [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+
+### Models
+* Adds CDConv implementation [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Adds tuned hparams for models [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+
+### Framework
+* Refactors beartype/jaxtyping to use latest recommended syntax [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Adds explainability module for performing attribution on a trained model [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Change default finetuning features in config: `ca_base` -> `ca_seq` [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Add optional hparam entry point to finetuning config [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Fixes GPU memory accumulation for some metrics [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Updates zenodo URL for processed datasets to reflect upstream API change [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Adds multi-hot label encoding transform [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Fixes auto PyG install for `torch>2.1.0` [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+* Adds `proteinworkshop.model_io` containing utils for loading trained models [#53](https://github.com/a-r-j/ProteinWorkshop/pull/53/)
+
 ### 0.2.5 (25/09/2024)
 
 * Implement ESM embedding encoder ([#33](https://github.com/a-r-j/ProteinWorkshop/pull/33), [#41](https://github.com/a-r-j/ProteinWorkshop/pull/33))

diff --git a/README.md b/README.md
@@ -37,6 +37,7 @@ Configuration files to run the experiments described in the manuscript are provi
     - [Running a sweep/experiment](#running-a-sweepexperiment)
     - [Embedding a dataset](#embedding-a-dataset)
     - [Visualising a dataset's embeddings](#visualising-pre-trained-model-embeddings-for-a-given-dataset)
+    - [Performing attribution of a pre-trained model](#performing-attribution-of-a-pre-trained-model)
     - [Verifying a config](#verifying-a-config)
     - [Using `proteinworkshop` modules functionally](#using-proteinworkshop-modules-functionally)
   - [Models](#models)
@@ -67,14 +68,11 @@ Below, we outline how one may set up a virtual environment for `proteinworkshop`
 
 ### From PyPI
 
-`proteinworkshop` is available for install [from PyPI](https://pypi.org/project/proteinworkshop/). This enables training of specific configurations via the CLI **or** using individual components from the benchmark, such as datasets, featurisers, or transforms, as drop-ins to other projects. Make sure to install [PyTorch](https://pytorch.org/) (specifically version `2.0.0`) using its official `pip` installation instructions, with CUDA support as desired.
+`proteinworkshop` is available for install [from PyPI](https://pypi.org/project/proteinworkshop/). This enables training of specific configurations via the CLI **or** using individual components from the benchmark, such as datasets, featurisers, or transforms, as drop-ins to other projects. Make sure to install [PyTorch](https://pytorch.org/) (specifically version `2.1.2` or newer) using its official `pip` installation instructions, with CUDA support as desired.
 
 ```bash
 # install `proteinworkshop` from PyPI
-pip install proteinworkshop --no-cache-dir
-
-# e.g., install PyTorch with CUDA 11.8 support on Linux
-pip install torch==2.0.0+cu118 torchvision==0.15.1+cu118 torchaudio==2.0.1 --index-url https://download.pytorch.org/whl/cu118 --no-cache-dir
+pip install proteinworkshop
 
 # install PyTorch Geometric using the (now-installed) CLI
 workshop install pyg
@@ -86,7 +84,7 @@ export DATA_PATH="where/you/want/data/" # e.g., `export DATA_PATH="proteinworksh
 However, for full exploration we recommend cloning the repository and building from source.
 
 ### Building from source
-With a local virtual environment activated (e.g., one created with `conda create -n proteinworkshop python=3.9`):
+With a local virtual environment activated (e.g., one created with `conda create -n proteinworkshop python=3.10`):
 1. Clone and install the project
 
     ```bash
@@ -95,11 +93,11 @@ With a local virtual environment activated (e.g., one created with `conda create
     pip install -e .
     ```
 
-2. Install [PyTorch](https://pytorch.org/) (specifically version `2.0.0`) using its official `pip` installation instructions, with CUDA support as desired (N.B. make sure to add `--no-cache-dir` to the end of the `pip` installation command)
+2. Install [PyTorch](https://pytorch.org/) (specifically version `2.1.2` or newer) using its official `pip` installation instructions, with CUDA support as desired
 
     ```bash
     # e.g., to install PyTorch with CUDA 11.8 support on Linux:
-    pip install torch==2.0.0+cu118 torchvision==0.15.1+cu118 torchaudio==2.0.1 --index-url https://download.pytorch.org/whl/cu118 --no-cache-dir
+    pip install torch==2.1.2+cu118 torchvision==0.16.2+cu118 torchaudio==2.1.2+cu118 --index-url https://download.pytorch.org/whl/cu118
     ```
 
 3. Then use the newly-installed `proteinworkshop` CLI to install [PyTorch Geometric](https://pyg.org/)
@@ -252,6 +250,21 @@ python proteinworkshop/visualise.py ckpt_path=PATH/TO/CHECKPOINT plot_filepath=V
 ```
 See the `visualise` section of `proteinworkshop/config/visualise.yaml` for additional parameters.
 
+### Performing attribution of a pre-trained model
+
+We provide a utility in `proteinworkshop/explain.py` for performing attribution of a pre-trained model using integrated gradients.
+
+This will write PDB files for all the structures in a dataset for a supervised task with residue-level attributions in the `b_factor` column. To visualise the attributions, we recommend using the [Protein Viewer VSCode extension](https://marketplace.visualstudio.com/items?itemName=ArianJamasb.protein-viewer) and changing the 3D representation to colour by `Uncertainty/Disorder`.
+
+To run the attribution:
+
+```bash
+python proteinworkshop/explain.py ckpt_path=PATH/TO/CHECKPOINT output_dir=ATTRIBUTION/DIRECTORY
+```
+
+See the `explain` section of `proteinworkshop/config/explain.yaml` for additional parameters.
+
+
 ### Verifying a config
 
 ```bash
@@ -309,6 +322,7 @@ Read [the docs](https://www.proteins.sh) for a full list of modules available in
 | `GearNet`| [Zhang et al.](https://arxiv.org/abs/2203.06125) | ✓
 | `DimeNet++`   | [Gasteiger et al.](https://arxiv.org/abs/2011.14115) | ✗
 | `SchNet`   | [Schütt et al.](https://arxiv.org/abs/1706.08566) | ✗
+| `CDConv`   | [Fan et al.](https://openreview.net/forum?id=P5Z-Zl9XJ7) | ✓
 
 ### Equivariant Graph Encoders
 
@@ -361,8 +375,11 @@ Pre-training corpuses (with the exception of `pdb`, `cath`, and `astral`) are pr
 | `esmatlas` | [ESMAtlas](https://esmatlas.com/) predictions  (full)     | [Kim et al.](https://academic.oup.com/bioinformatics/article/39/4/btad153/7085592) | | 1 Tb | [GPL-3.0](https://github.com/steineggerlab/foldcomp/blob/master/LICENSE.txt) / [CC-BY 4.0](https://esmatlas.com/about)
 | `esmatlas_v2023_02`| [ESMAtlas](https://esmatlas.com/) predictions (v2023_02 release)      | [Kim et al.](https://academic.oup.com/bioinformatics/article/39/4/btad153/7085592)       | | 137 Gb| [GPL-3.0](https://github.com/steineggerlab/foldcomp/blob/master/LICENSE.txt) / [CC-BY 4.0](https://esmatlas.com/about)
 | `highquality_clust30`| [ESMAtlas](https://esmatlas.com/) High Quality predictions       |  [Kim et al.](https://academic.oup.com/bioinformatics/article/39/4/btad153/7085592)      | 37M Chains | 114 Gb |  [GPL-3.0](https://github.com/steineggerlab/foldcomp/blob/master/LICENSE.txt) / [CC-BY 4.0](https://esmatlas.com/about)
+| `igfold_paired_oas` | IGFold Predictions for [Paired OAS](https://journals.aai.org/jimmunol/article/201/8/2502/107069/Observed-Antibody-Space-A-Resource-for-Data-Mining) | [Ruffolo et al.](https://www.nature.com/articles/s41467-023-38063-x) | 104,994 paired Ab chains | | [CC-BY 4.0](https://www.nature.com/articles/s41467-023-38063-x#rightslink)
+| `igfold_jaffe` | IGFold predictions for [Jaffe2022](https://www.nature.com/articles/s41586-022-05371-z) data | [Ruffolo et al.](https://www.nature.com/articles/s41467-023-38063-x) | 1,340,180 paired Ab chains   | | [CC-BY 4.0](https://www.nature.com/articles/s41467-023-38063-x#rightslink)
 | `pdb`| Experimental structures deposited in the [RCSB Protein Data Bank](https://www.rcsb.org/)       |  [wwPDB consortium](https://academic.oup.com/nar/article/47/D1/D520/5144142)      | ~800k Chains |23 Gb | [CC0 1.0](https://www.rcsb.org/news/feature/611e8d97ef055f03d1f222c6) |
 
+
 <details>
   <summary>Additionally, we provide several species-specific compilations (mostly reference species)</summary>
 
@@ -528,8 +545,8 @@ We use `poetry` to manage the project's underlying dependencies and to push upda
 To keep with the code style for the `proteinworkshop` repository, using the following lines, please format your commits before opening a pull request:
 ```bash
 # assuming you are located in the `ProteinWorkshop` top-level directory
-isort . 
-autoflake -r --in-place --remove-unused-variables --remove-all-unused-imports --ignore-init-module-imports . 
+isort .
+autoflake -r --in-place --remove-unused-variables --remove-all-unused-imports --ignore-init-module-imports .
 black --config=pyproject.toml .
 ```
 

diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -23,6 +23,7 @@
     "sphinx.ext.autosummary",
     "sphinx.ext.intersphinx",
     "sphinx.ext.viewcode",
+    "sphinx.ext.doctest",
     "sphinx_copybutton",
     "sphinx_inline_tabs",
     "sphinxcontrib.gtagjs",
@@ -32,7 +33,7 @@
     "nbsphinx_link",
     "sphinx.ext.napoleon",
     "sphinx_codeautolink",
-    "sphinxcontrib.jquery"
+    "sphinxcontrib.jquery",
     # "sphinx_autorun",
 ]
 
@@ -109,7 +110,6 @@
             "vu": "\\mathbf{u}",
             "vv": "\\mathbf{v}",
             "vw": "\\mathbf{w}",
-            "vx": "\\mathbf{x}",
             "vy": "\\mathbf{y}",
             "vz": "\\mathbf{z}",
         }

diff --git a/docs/source/configs/dataset.rst b/docs/source/configs/dataset.rst
@@ -31,8 +31,8 @@ Unlabelled Datasets
 
 
 .. mdinclude:: ../../../README.md
-    :start-line: 331
-    :end-line: 373
+    :start-line: 361
+    :end-line: 406
 
 
 :py:class:`ASTRAL <proteinworkshop.datasets.astral.AstralDataModule>` (``astral``)
@@ -116,7 +116,7 @@ This is a dataset of approximately 3 million protein structures from the AlphaFo
 
 Species-Specific Datasets
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-TODO
+Stay tuned!
 
 
 Graph-level Datasets

diff --git a/docs/source/configs/features.rst b/docs/source/configs/features.rst
@@ -7,8 +7,8 @@ Features
   :width: 400
 
 .. mdinclude:: ../../../README.md
-    :start-line: 426
-    :end-line: 475
+    :start-line: 459
+    :end-line: 508
 
 
 Default Features

diff --git a/docs/source/configs/framework_components/env.rst b/docs/source/configs/framework_components/env.rst
@@ -2,8 +2,8 @@ Environment
 ------------
 
 .. mdinclude:: ../../../../README.md
-    :start-line: 109
-    :end-line: 111
+    :start-line: 108
+    :end-line: 110
 
 .. literalinclude:: ../../../../.env.example
     :language: bash

diff --git a/docs/source/configs/model.rst b/docs/source/configs/model.rst
@@ -34,14 +34,14 @@ Invariant Encoders
 =============================
 
 .. mdinclude:: ../../../README.md
-    :start-line: 295
-    :end-line: 302
+    :start-line: 319
+    :end-line: 326
 
 :py:class:`SchNet <proteinworkshop.models.graph_encoders.schnet.SchNetModel>` (``schnet``)
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
 SchNet is one of the most popular and simplest instantiation of E(3) invariant message passing GNNs. SchNet constructs messages through element-wise multiplication of scalar features modulated by a radial filter conditioned on the pairwise distance :math:`\Vert \vec{\vx}_{ij} \Vert`` between two neighbours.
-Scalar features are update from iteration :math:`t`` to :math:`t+1` via:
+Scalar features are updated from iteration :math:`t`` to :math:`t+1` via:
 
 .. math::
     \begin{align}
@@ -113,12 +113,25 @@ where :math:`\mathrm{FC(\cdot)}` denotes a linear transformation upon the messag
     :caption: config/encoder/gear_net_edge.yaml
 
 
+
+:py:class:`CDConv <proteinworkshop.models.graph_encoders.cdconv.CDConvModel>` (``cdconv``)
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+CDConv is an SE(3) invariant architecture that uses independent learnable weights for sequential displacement, whilst directly encoding geometric displacements.
+
+As a result of the downsampling procedures, this architecture is only suitable for graph-level prediction tasks.
+
+.. literalinclude:: ../../../proteinworkshop/config/encoder/cdconv.yaml
+    :language: yaml
+    :caption: config/encoder/cdconv.yaml
+
+
 Vector-Equivariant Encoders
 =============================
 
 .. mdinclude:: ../../../README.md
-    :start-line: 306
-    :end-line: 312
+    :start-line: 330
+    :end-line: 336
 
 :py:class:`EGNN <proteinworkshop.models.graph_encoders.egnn.EGNNModel>` (``egnn``)
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -170,8 +183,8 @@ Tensor-Equivariant Encoders
 =============================
 
 .. mdinclude:: ../../../README.md
-    :start-line: 314
-    :end-line: 319
+    :start-line: 338
+    :end-line: 343
 
 
 :py:class:`Tensor Field Networks <proteinworkshop.models.graph_encoders.tfn.TensorProductModel>` (``tfn``)
@@ -200,7 +213,7 @@ where the weights :math:`\vw` of the tensor product are computed via a learnt ra
 
 MACE (Batatia et al., 2022) is a higher order E(3) or SE(3) equivariant GNN originally developed for molecular dynamics simulations.
 MACE provides an efficient approach to computing high body order equivariant features in the Tensor Field Network framework via Atomic Cluster Expansion:
-They first aggregate neighbourhood features analogous to the node update equation for TFN above (the :math:`A` functions in Batatia et al. (2022) (eq.9)) and then take :math:`k-1` repeated self-tensor products of these neighbourhood features. 
+They first aggregate neighbourhood features analogous to the node update equation for TFN above (the :math:`A` functions in Batatia et al. (2022) (eq.9)) and then take :math:`k-1` repeated self-tensor products of these neighbourhood features.
 In our formalism, this corresponds to:
 
 .. math::
@@ -214,6 +227,25 @@ In our formalism, this corresponds to:
     :caption: config/encoder/mace.yaml
 
 
+Sequence-Based Encoders
+=============================
+
+.. mdinclude:: ../../../README.md
+    :start-line: 345
+    :end-line: 349
+
+
+:py:class:`Evolutionary Scale Modeling <proteinworkshop.models.graph_encoders.esm_embeddings.EvolutionaryScaleModeling>` (``esm``)
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Evolutionary Scale Modeling is a series of Transformer-based protein sequence encoders (Vaswani et al., 2017) that has been successfully used in protein structure prediction (Lin et al., 2023), protein design (Verkuil et al., 2022), and beyond.
+This model class has commonly been used as a baseline for protein-related representation learning tasks, and we included it in our benchmark for this reason.
+
+.. literalinclude:: ../../../proteinworkshop/config/encoder/esm.yaml
+    :language: yaml
+    :caption: config/encoder/esm.yaml
+
+
 Decoder Models
 =============================
 

diff --git a/docs/source/index.rst b/docs/source/index.rst
@@ -42,6 +42,7 @@ Welcome to Protein Workshop's documentation!
    configs/task
    configs/features
    configs/transforms
+   configs/metrics
    framework
    ml_components
 
@@ -57,9 +58,9 @@ Welcome to Protein Workshop's documentation!
    modules/proteinworkshop.tasks
    modules/proteinworkshop.features
    modules/proteinworkshop.utils
-   modules/protein_workshop.constants
+   modules/proteinworkshop.constants
    modules/proteinworkshop.types
-
+   modules/proteinworkshop.metrics
 
 Indices and tables
 ==================

diff --git a/docs/source/installation.rst b/docs/source/installation.rst
@@ -5,5 +5,5 @@ Installation
     :doc:`/configs/framework_components/env`
 
 .. mdinclude:: ../../README.md
-    :start-line: 64
-    :end-line: 109
+    :start-line: 66
+    :end-line: 108
diff --git a/docs/source/modules/proteinworkshop.metrics.rst b/docs/source/modules/proteinworkshop.metrics.rst
@@ -0,0 +1,4 @@
+protein_workshop.metrics
+-------------------------
+
+Stay tuned!