mlchem-ul 1.1.0__tar.gz

mlchem_ul-1.1.0/LICENSE

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+mlchem - cheminformatics library
+Copyright © 2025 as Unilever Global IP Limited
+
+Redistribution and use in source and binary forms, with or without modification,
+are permitted under the terms of the BSD-3 License, provided that the following conditions are met:
+
+    1. Redistributions of source code must retain the above copyright
+       notice, this list of conditions and the following disclaimer.
+    2. Redistributions in binary form must reproduce the above copyright
+       notice, this list of conditions and the following disclaimer in
+       the documentation and/or other materials provided with the distribution.
+
+    3. Neither the name of the copyright holder nor the names of its
+       contributors may be used to endorse or promote products derived
+       from this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS”
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,
+THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS
+BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
+CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE
+GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
+HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT,
+STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING
+IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+POSSIBILITY OF SUCH DAMAGE.

mlchem_ul-1.1.0/MANIFEST.in

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+include requirements.txt
+include README.md
+include LICENSE

mlchem_ul-1.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: mlchem-ul
+Version: 1.1.0
+Requires-Python: >=3.12
+License-File: LICENSE
+Requires-Dist: bokeh==3.9.1
+Requires-Dist: chembl_structure_pipeline==1.2.4
+Requires-Dist: ipython==9.14.1
+Requires-Dist: joblib==1.5.3
+Requires-Dist: matplotlib==3.11.0
+Requires-Dist: mordredcommunity[full]==2.0.7
+Requires-Dist: myst-parser==5.1.0
+Requires-Dist: numpy==2.4.6
+Requires-Dist: openpyxl==3.1.5
+Requires-Dist: pandas==3.0.3
+Requires-Dist: Pillow==12.2.0
+Requires-Dist: py3Dmol==2.5.5
+Requires-Dist: pytest==9.1.1
+Requires-Dist: rdkit==2026.3.3
+Requires-Dist: scikit_learn==1.9.0
+Requires-Dist: scipy==1.18.0
+Requires-Dist: seaborn==0.13.2
+Requires-Dist: selfies==2.2.0
+Requires-Dist: shap==0.52.0
+Requires-Dist: sphinx==9.1.0
+Requires-Dist: tqdm==4.67.1
+Requires-Dist: umap-learn==0.5.12
+Requires-Dist: xgboost==3.3.0
+Dynamic: license-file
+Dynamic: requires-dist
+Dynamic: requires-python

mlchem_ul-1.1.0/README.md

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+# mlchem
+
+[![Static Badge](https://img.shields.io/badge/python_version-3.12,3.13,3.14-limegreen)](https://www.python.org/)
+[![Static Badge](https://img.shields.io/badge/powered_by-RDKit-0626FA?labelColor=black)](https://www.rdkit.org/)
+[![Line Coverage](assets/coverage.svg)](https://github.com/seacunilever/mlchem/blob/master/assets/coverage.svg)
+[![Branch Coverage](assets/coverage-branch.svg)](https://github.com/seacunilever/mlchem/blob/master/assets/coverage-branch.svg)
+
+**mlchem** is a Python cheminformatics library designed for the scientific community. It provides a comprehensive set of tools for data handling, molecule manipulation, drawing, machine learning, and plotting.
+The library has been tested for python 3.12, 3.13 and 3.14 (experimental).
+
+## Documentation
+
+Available at [seacunilever.github.io/mlchem](https://seacunilever.github.io/mlchem/).
+
+## Features
+
+- **Data Handling**: Efficiently manage and process chemical data, including loading, cleaning, and transforming datasets.
+- **Molecule Manipulation**: Tools for manipulating molecular structures, such as adding or removing atoms, modifying bonds, and generating molecular conformations.
+- **Pattern Recognition**: An extensive list of functions to search for specific structural patterns.
+- **Molecule Drawing**: Visualise molecules with customisable drawing options, creating high-quality images for presentations and publications.
+- **Machine Learning**: Implement machine learning models for cheminformatics, including training, evaluating, and deploying models to predict chemical properties and activities.
+- **Feature Analysis and Interpretation**: Interpret model features and provide insightful plots.
+
+## Architecture
+
+![image](assets/figure1.png)
+
+
+## Modules
+
+### chem.visualise/
+
+- **space.py**: Computes and visualises datasets in a lower-dimensional space.
+- **simmaps.py**: Generates "rdkit-like" similarity maps based on atomic importance weights.
+- **drawing.py**: Handles the drawing of molecular structures with many customisable options.
+
+### chem.calculator/
+
+- **tools.py**: Provides numerous tools for chemical calculations.
+- **descriptors.py**: Calculates various descriptors for molecules, including RDKit and Mordred descriptors, atomic descriptors, chemotypes, fingerprints, and some quantum chemistry properties.
+
+### chem.manipulation.py
+
+The `mlchem.chem.manipulation` module offers a variety of tools for creating, converting, manipulating molecular structures, generate new molecules and recognise molecular patterns.
+
+### ml.feature_selection/
+
+- **filters.py**: Provides functionalities for filtering features.
+- **wrappers.py**: Offers simplified interfaces for feature selection.
+
+### ml.modelling/
+
+- **model_interpretation.py**: Provides tools for interpreting machine learning models.
+- **model_evaluation.py**: Contains tools for evaluating machine learning models.
+
+### ml.preprocessing/
+
+- **dimensional_reduction.py**: Provides functionalities for compressing dataframes using various dimensionality reduction techniques.
+- **feature_transformation.py**: Expands features to polynomial features.
+- **scaling.py**: Provides functionalities for scaling dataframes using different scaling techniques.
+- **undersampling.py**: Contains techniques for handling imbalanced datasets.
+
+## Installation
+
+To install **mlchem**, open your command prompt and use the following command:
+
+```bash
+pip install git+https://github.com/seacunilever/mlchem.git
+```
+
+When a release is published to PyPI, install with:
+
+```bash
+pip install mlchem-ul
+```
+
+Then import in Python as:
+
+```python
+import mlchem
+```
+
+Development installation, to modify the code or contribute with some changes:
+
+```bash
+# Clone the repository
+git clone https://github.com/seacunilever/mlchem
+cd mlchem
+
+# (Optional: create a virtual environment)
+python -m venv _venv
+
+# Activate on macOS/Linux:
+source _venv/bin/activate
+
+# Activate on Windows (PowerShell):
+.\_venv\Scripts\Activate.ps1
+
+# Activate on Windows (cmd.exe):
+_venv\Scripts\activate.bat
+
+# Make an editable install of mlchem from the source tree
+pip install -e .
+
+# and install requirements
+pip install -r requirements.txt
+```
+
+## Logging
+
+**mlchem** emits diagnostic logs during pipeline execution (feature selection, model evaluation, data preprocessing) to help users track progress and debug issues. Logs are emitted at the `INFO` level by default and appear on the console.
+
+### Basic Usage
+
+Logs appear automatically when running mlchem functions:
+
+```python
+from mlchem.ml.feature_selection.wrappers import SequentialForwardSelection
+from mlchem.metrics import get_geometric_S
+
+sfs = SequentialForwardSelection(estimator=..., metric=get_geometric_S, ...)
+sfs.fit(X_train, y_train, X_test, y_test)
+# Logs appear on console: e.g., "10:35:55 - mlchem.ml.feature_selection.wrappers - INFO - SFS start: ..."
+```
+
+### Controlling Log Level
+
+Change the logging level to filter output (e.g., show only warnings, suppress info messages):
+
+```python
+sfs = SequentialForwardSelection(..., log_level='WARNING')
+sfs.fit(...)  # Only WARNING+ logs appear
+```
+
+Valid log levels: `DEBUG`, `INFO`, `WARNING`, `ERROR`, `CRITICAL`
+
+### Post-Pipeline Inspection and File Logging
+
+Capture logs to memory or file for later inspection without modifying function calls:
+
+```python
+from mlchem.helper import start_logging
+
+# Capture to console + memory
+logs = start_logging(log_level='INFO', to_console=True)
+sfs.fit(X_train, y_train, X_test, y_test)
+print(logs.get_logs())  # View captured logs
+
+# Capture to file + console
+logs = start_logging(log_level='INFO', to_file='pipeline.log')
+sfs.fit(...)
+# Logs written to pipeline.log + displayed on console
+
+# Capture to file only (silent)
+logs = start_logging(to_console=False, to_file='pipeline.log')
+sfs.fit(...)  # Silent; logs only in file
+```
+
+Use this for non-interactive scripts and production environments.
+
+## Compatibility checks (Python 3.12, 3.13, 3.14)
+
+This repository now includes a local matrix runner and CI workflow scaffold to
+keep cross-version support visible on every push.
+
+For most local development, running `python -m pytest -vv tests` from repo root is enough. The commands in
+this section are mainly for maintainers, release checks, or contributors who
+want local parity with CI across multiple Python versions.
+
+Prerequisite for all commands below: activate your project virtual environment first.
+
+Warning policy note:
+
+- A narrowly scoped `pytest` warning filter is used for an upstream SHAP
+  `PendingDeprecationWarning` (`shap.plots.colors._colors`) tied to matplotlib
+  colormap API changes.
+- Keep this filter temporary and remove it once SHAP resolves the upstream issue.
+- To periodically audit all warnings explicitly, run:
+
+```bash
+python -m pytest -vv tests -W default
+```
+
+Coverage baseline (canonical: Python 3.12):
+
+```bash
+python -m pytest -vv tests --cov=mlchem --cov-config=.coveragerc --cov-branch --cov-report=term --cov-report=xml:coverage.xml
+python - <<'PY'
+import xml.etree.ElementTree as ET
+root = ET.parse('coverage.xml').getroot()
+line_pct = round(float(root.get('line-rate', 0.0)) * 100)
+branch_pct = round(float(root.get('branch-rate', 0.0)) * 100)
+print(f'line={line_pct}, branch={branch_pct}')
+PY
+python -m anybadge --label "line cov" --value <LINE_PERCENT> --file assets/coverage.svg --overwrite 50=red 60=orange 70=yellow 80=yellowgreen 90=green
+python -m anybadge --label "branch cov" --value <BRANCH_PERCENT> --file assets/coverage-branch.svg --overwrite 50=red 60=orange 70=yellow 80=yellowgreen 90=green
+```
+
+Note: both badges (`assets/coverage.svg` for line coverage and `assets/coverage-branch.svg` for branch coverage) are refreshed automatically by GitHub CI on push (py312 job), so local regeneration is optional and mainly useful for previewing changes before pushing.
+
+Current policy:
+
+- Python 3.12 and 3.13 are required to pass.
+- Python 3.14 is currently experimental (reported, not blocking).
+
+### Local matrix (default envs under ~/Envs)
+
+The matrix helper expects existing Python environments (for example py312, py313, py314). If you do not use this layout, use the tox entrypoint below instead.
+
+Run all environments in fast mode (default: no dependency reinstall):
+
+From repository root:
+
+```bash
+python scripts/run_local_matrix.py
+```
+
+From `scripts/` directory:
+
+```bash
+python run_local_matrix.py
+```
+
+On Windows, if output appears buffered/silent, use unbuffered mode:
+
+```bash
+py -u scripts/run_local_matrix.py
+```
+
+By default, the runner streams live progress (active env/step and pytest output).
+
+Run all environments with full dependency reinstall + tests:
+
+```bash
+python scripts/run_local_matrix.py --full-install -- -vv tests
+```
+
+Strict mode (make Python 3.14 failures blocking):
+
+```bash
+python scripts/run_local_matrix.py --strict-314 -- -vv tests
+```
+
+Quiet mode (disable live streaming and print only summary):
+
+```bash
+python scripts/run_local_matrix.py --no-live-output -- -vv tests
+```
+
+### tox entrypoint
+
+You can also run the same idea via tox:
+
+```bash
+python -m pip install tox
+```
+
+```bash
+python -m tox -e py312,py313,py314
+```
+
+The `py314` tox environment is marked non-blocking during early adoption.
+
+## Usage
+
+Here's some basic examples of how to use **mlchem**:
+
+### calculate rdkit descriptors for two molecules
+```python
+from mlchem.chem.manipulation import create_molecule
+from mlchem.chem.calculator import descriptors
+mol1 = create_molecule('c1ccccc1CCCO')
+mol2 = create_molecule('CCCCCN')
+desc_df = descriptors.get_rdkitDesc([mol1, mol2],include_3D=True)
+```
+
+### calculate chemotypes faster on larger datasets
+```python
+from mlchem.chem.calculator import descriptors
+
+smiles_list = ['CCO', 'CCN', 'COCC', 'c1ccccc1O']
+
+# n_jobs=1 keeps serial execution (default)
+# n_jobs>1 enables multi-threaded molecule processing
+# n_jobs=-1 uses all available CPU cores
+chemotypes = descriptors.get_chemotypes(smiles_list, n_jobs=4)
+```
+
+Performance note: chemotype execution now reuses per-molecule rule results
+and avoids repeated molecule preparation. This is especially important for
+large rule dictionaries and medium-to-large training sets.
+
+### control ML verbosity in notebooks and development runs
+```python
+import logging
+from sklearn.linear_model import LogisticRegression
+from mlchem.ml.feature_selection.wrappers import (
+  SequentialForwardSelection,
+  CombinatorialSelection,
+)
+
+# Enable library logs in your notebook session
+logging.basicConfig(level=logging.INFO)
+
+sfs = SequentialForwardSelection(
+  estimator=LogisticRegression(),
+  estimator_string='lr',
+  metric=lambda y_true, y_pred: (y_true == y_pred).mean(),
+  log_level='INFO',
+)
+
+# Runtime toggle (use DEBUG for very verbose traces)
+sfs.set_log_level('DEBUG')
+sfs.set_log_level('WARNING')
+
+cs = CombinatorialSelection(
+  estimator=LogisticRegression(),
+  metric=lambda y_true, y_pred: (y_true == y_pred).mean(),
+  log_level='INFO',
+)
+```
+
+### optional diagnostics for undersampling and y-scrambling
+```python
+from mlchem.ml.preprocessing.undersampling import undersample
+from mlchem.ml.modelling.model_evaluation import y_scrambling
+
+train_balanced, test_updated = undersample(
+  train_set=train_df,
+  test_set=test_df,
+  class_column='class',
+  desired_proportion_majority=0.6,
+  log_level='INFO',
+)
+
+y_scrambling(
+  estimator=model,
+  train_set=X_train,
+  y_train=y_train,
+  test_set=X_test,
+  y_test=y_test,
+  metric_function=metric_fn,
+  n_iter=50,
+  plot=False,
+  log_level='INFO',
+)
+```
+
+### calculate fingerprints
+```python
+from mlchem.chem.calculator import descriptors
+
+smiles_list = ['CCO', 'CCN', 'CCC']
+
+# Morgan bit-vectors (2048 bits by default)
+fp_df = descriptors.get_fingerprint_df(smiles_list, fp_type='m', nBits=2048)
+
+# Include bit info for interpretability on a single molecule
+fp, bit_info = descriptors.get_fingerprint('CCO', fp_type='m', include_bit_info=True)
+```
+
+### pattern recognition
+![image](assets/figure2.png)
+
+### de novo molecule generation and cleaning
+![image](assets/figure3.png)
+
+### show pre-defined colour palette
+![image](assets/figure4.png)
+
+
+More examples in the [examples](https://github.com/seacunilever/mlchem/tree/master/examples) folder.
+
+## Building the documentation
+
+The documentation is built with [Sphinx](https://www.sphinx-doc.org/) using the `autodoc` and [`myst-parser`](https://myst-parser.readthedocs.io/) extensions. Source files live under `docs/source/`, build output lands in `docs/build/html/`, and a small post-build script (`docs/_publish.py`) mirrors that build into `docs/` so GitHub Pages always serves the latest version.
+
+> Single-source content: `docs/source/welcome.md` `{include}`s this README, so you only edit `README.md` — never duplicate content into the welcome page.
+
+### What is tracked, what is not
+
+Only the inputs and the published output are tracked in git:
+
+- **Tracked (do edit / commit)**
+  - `docs/source/` — Sphinx inputs (`conf.py`, `*.rst`, `welcome.md`, `_static/custom.css`).
+  - `docs/Makefile`, `docs/make.bat`, `docs/_publish.py` — build entry points.
+  - `docs/.nojekyll` — tells GitHub Pages to keep `_static/` and `_sources/`.
+  - `docs/*.html`, `docs/_static/`, `docs/_sources/`, `docs/_images/`, `docs/objects.inv`, `docs/searchindex.js` — the **published mirror** that GitHub Pages serves; updated automatically by `make html` via `_publish.py`.
+- **Not tracked (regenerated on every build, ignored via `.gitignore`)**
+  - `docs/build/` — Sphinx scratch output, including `build/html/.doctrees/` and `build/html/.buildinfo` incremental-build caches.
+  - `docs/*warnings*.{log,txt}` — ad-hoc diagnostic logs.
+
+### Prerequisites
+
+The documentation toolchain is part of `requirements.txt`. If you only want the doc deps:
+
+```bash
+pip install sphinx myst-parser
+```
+
+### Build & publish
+
+Run the commands from the `docs/` directory (NOT from `docs/source/` — `source` is the value of `SOURCEDIR` inside the `Makefile` / `make.bat`, not the working directory):
+
+```bash
+# from the repository root
+cd docs
+
+# wipe previous build artefacts (clears docs/build/)
+make clean
+
+# build HTML and automatically mirror docs/build/html/ -> docs/
+make html
+```
+
+`make html` runs Sphinx and then invokes `_publish.py`, which:
+
+1. removes every stale published asset at the root of `docs/` (everything except `source/`, `build/`, `Makefile`, `make.bat`, `_publish.py`, `.nojekyll`, `.gitignore`);
+2. copies the freshly built site from `docs/build/html/` into `docs/`;
+3. ensures the `.nojekyll` marker is present so GitHub Pages keeps `_static/` and `_sources/`.
+
+Then commit the regenerated files at the root of `docs/` — that is what gets published. `docs/build/` stays local.
+
+If you ever build with a raw `sphinx-build` invocation, run the mirror step manually:
+
+```bash
+make publish
+```
+
+On Windows the same targets are dispatched through `make.bat`, so the commands work in both `cmd` and PowerShell as long as `sphinx-build` and `python` are on the `PATH`.
+
+> Common pitfalls: running `make html` from `docs/source/` (no `Makefile` there → "no rule" / "missing Makefile" error), or typing `make build` (the Sphinx target is `html`; `build` is the *output directory*, not a target).
+
+## Contributing
+
+We welcome contributions to **mlchem**. Users are free to propose new functionalities, flag new bugs, fix old bugs and issue pull requests. Please consult the [contribution guide](https://github.com/seacunilever/mlchem/blob/master/CONTRIBUTING.md) on how to properly propose and submit changes.
+
+## Third-Party Dependencies
+
+This project uses the [SELFIES](https://github.com/aspuru-guzik-group/selfies) Python package for molecular string representations.  
+SELFIES is licensed under the [Apache License 2.0](https://www.apache.org/). In accordance with its license, the relevant license is included in this repository.
+
+This project uses and adapts code from the [RDKit](https://www.rdkit.org) cheminformatics toolkit, which is licensed under the [BSD 3-Clause License](https://interoperable-europe.ec.europa.eu/licence/bsd-3-clause-clear-license).
+
+## License
+
+This project is licensed under the BSD-3 License.
+
+Note: This project includes components licensed under the Apache License 2.0 (e.g., the SELFIES package), as well as source code taken and adapted from RDKit library.
+
+
+## Acknowledgements
+
+Special thanks to the Safety, Environmental & Regulatory Science (SERS) Department at Unilever.

mlchem_ul-1.1.0/__init__.py

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+# mlchem - cheminformatics library
+# Copyright © 2025 as Unilever Global IP Limited
+
+# Redistribution and use in source and binary forms, with or without modification,
+# are permitted under the terms of the BSD-3 License, provided that the following conditions are met:
+
+#     1. Redistributions of source code must retain the above copyright
+#        notice, this list of conditions and the following disclaimer.
+#
+#     2. Redistributions in binary form must reproduce the above copyright
+#        notice, this list of conditions and the following disclaimer in
+#        the documentation and/or other materials provided with the distribution.
+#
+#     3. Neither the name of the copyright holder nor the names of its
+#        contributors may be used to endorse or promote products derived
+#        from this software without specific prior written permission.
+
+# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS”
+# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,
+# THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+# PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS
+# BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
+# CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE
+# GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
+# HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT,
+# STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING
+# IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+# POSSIBILITY OF SUCH DAMAGE.
+
+# You should have received a copy of the BSD-3 License along with mlchem.
+# If not, see https://interoperable-europe.ec.europa.eu/licence/bsd-3-clause-new-or-revised-license .
+# It is the responsibility of mlchem users to familiarise themselves with all dependencies and their associated licenses.
+
+from rdkit import RDLogger
+RDLogger.DisableLog('rdApp.*')     # suppress unsolicited RDKit warnings
+
+__version__ = "1.0.0"

mlchem_ul-1.1.0/chem/calculator/__init__.py

@@ -0,0 +1,32 @@
+# mlchem - cheminformatics library
+# Copyright © 2025 as Unilever Global IP Limited
+
+# Redistribution and use in source and binary forms, with or without modification,
+# are permitted under the terms of the BSD-3 License, provided that the following conditions are met:
+
+#     1. Redistributions of source code must retain the above copyright
+#        notice, this list of conditions and the following disclaimer.
+#
+#     2. Redistributions in binary form must reproduce the above copyright
+#        notice, this list of conditions and the following disclaimer in
+#        the documentation and/or other materials provided with the distribution.
+#
+#     3. Neither the name of the copyright holder nor the names of its
+#        contributors may be used to endorse or promote products derived
+#        from this software without specific prior written permission.
+
+# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS”
+# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,
+# THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+# PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS
+# BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
+# CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE
+# GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
+# HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT,
+# STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING
+# IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
+# POSSIBILITY OF SUCH DAMAGE.
+
+# You should have received a copy of the BSD-3 License along with mlchem.
+# If not, see https://interoperable-europe.ec.europa.eu/licence/bsd-3-clause-new-or-revised-license .
+# It is the responsibility of mlchem users to familiarise themselves with all dependencies and their associated licenses.