SynRXN Data License and Attribution Notice
==========================================

This file describes the reuse terms for the curated dataset files and data
artifacts distributed under the SynRXN `Data/` directory.

This notice is not a license for SynRXN source code. Source code and software
utilities are licensed separately; see the repository-level `LICENSE` file.


Default data license
--------------------

Unless a dataset-specific entry below states otherwise, curated SynRXN data
tables and released metadata artifacts are distributed under:

Creative Commons Attribution 4.0 International (CC BY 4.0)
SPDX identifier: CC-BY-4.0
License URL: https://creativecommons.org/licenses/by/4.0/
Legal code: https://creativecommons.org/licenses/by/4.0/legalcode

Under CC BY 4.0, you may share and adapt the material for any purpose, including
commercial use, provided that you give appropriate credit, provide a link to the
license, and indicate if changes were made.


Dataset-specific licenses
-------------------------

The table below records the license for each curated benchmark table as
distributed by SynRXN. Upstream publications, source repositories, and original
data providers should still be cited as documented in `doc/data_records.rst` and
`doc/reference.rst`.

Task family              Dataset(s)                                      License
-----------              ----------                                      -------
rbl                      complex, mbs, mnc, mos                          CC BY 4.0
aam                      brenda, ecoli, enzyme_map, golden,              CC BY 4.0
                         natcomm, recon3d, uspto_3k
aam                      ehreact                                         BSD-3-Clause
aam                      flower_c, flower_e                              MIT
classification           ecreact, schneider_b, schneider_u,              CC BY 4.0
                         syntemp, tpl_b, tpl_u,
                         uspto_50k_b, uspto_50k_u
classification           ehreact_activity                                BSD-3-Clause
property                 b97xd3, cycloadd, e2, e2sn2,                    CC BY 4.0
                         lograte, phosphatase, rad6re,
                         rdb7, rgd1, sn2
property                 snar                                            CC BY 3.0
synthesis                uspto_500, uspto_50k, uspto_mit                 CC BY 4.0
synthesis                da                                              CC BY 3.0

CC BY 3.0 license URL:
https://creativecommons.org/licenses/by/3.0/
CC BY 3.0 legal code:
https://creativecommons.org/licenses/by/3.0/legalcode

EHreact BSD-3-Clause notice
---------------------------

The ``aam/ehreact.csv.gz`` and ``classification/ehreact_activity.csv.gz``
tables are derived from the EHreact manuscript data repository and remain
under its BSD 3-Clause license:

Copyright 2021 Esther Heid

Redistribution and use in source and binary forms, with or without
modification, are permitted 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.

Upstream license:
https://github.com/hesther/ehreact/blob/main/LICENSE

FlowER MIT notice
-----------------

The ``aam/flower_e.csv.gz`` and ``aam/flower_c.csv.gz`` tables are derived
solely from the public corrected FlowER May-2026 Figshare test dataset and
remain under its MIT license. The NameRxn-derived OOD sets available only on
request are not included.

MIT License

Copyright (c) 2025 FongMunHong

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

Upstream dataset: https://doi.org/10.6084/m9.figshare.32513667.v1
Upstream license: https://github.com/FongMunHong/FlowER/blob/master/LICENSE


Covered data artifacts
----------------------

Covered files include curated `.csv.gz` tables and release metadata artifacts
under `Data/`, including:

- `Data/rbl/`
- `Data/aam/`
- `Data/classification/`
- `Data/property/`
- `Data/synthesis/`
- `Data/metadata.yaml`

Generated benchmark summaries or result files under `Data/results_benchmark/`
and `Data/Benchmark/` are included only when they are part of a released SynRXN
data archive. If a generated artifact contains third-party results or model
outputs, check the accompanying release notes for additional terms.


Not covered
-----------

This data license does not cover:

- SynRXN source code or scripts; see the repository-level `LICENSE`.
- Third-party source material that is referenced but not redistributed.
- Third-party material redistributed under different terms; such material
  remains under its original license.
- Model weights, external benchmark outputs, or user-generated experimental
  results unless a release explicitly states otherwise.


Attribution guidance
--------------------

When using SynRXN data, cite:

1. The primary SynRXN paper:

   Tieu-Long Phan, Nhu-Ngoc Nguyen Song, and Peter F. Stadler.
   "SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction
   Modeling." Scientific Data 13, 625 (2026).
   DOI: https://doi.org/10.1038/s41597-026-07260-w

2. The exact SynRXN data archive or version used in your experiment
   (for example, a Zenodo version DOI or Git commit SHA).

3. The upstream dataset or method citations listed in `doc/data_records.rst` for
   the specific benchmark tables you used.

Recommended wording:

   "We used SynRXN v<version> dataset <task>/<dataset>, distributed under
   <license>, and cite the SynRXN Scientific Data descriptor plus the upstream
   source references listed in the SynRXN documentation."


No additional restrictions
--------------------------

You may not apply legal terms or technological measures that legally restrict
others from doing anything permitted by the applicable dataset license.
