MangroveNP v0.6
许可与归属 / Licence and attribution
中文
1. 本库许可
MangroveNP v0.6 公开数据（网站公开层及以下下载文件：data/mangrovenp-v0.6-public.json、data/mangrovenp-v0.6-public.csv、data/mangrovenp-v0.6-structures.sdf、data/mangrovenp-v0.6-structures.smi、data/mangrovenp-v0.6-literature.json、data/mangrovenp-v0.6-descriptors.tsv、data/mangrovenp-v0.6-npclassifier.tsv、各化合物结构图 SVG（data/svg/ 目录）、网站浏览与检索所用的数据文件（data/db/、data/struct/、data/errata/、data/npclassifier/ 目录）及校验文件 data/SHA256SUMS（覆盖 data/ 目录下除其自身以外的全部文件））以 知识共享 署名 4.0 国际许可协议（CC BY 4.0） 发布：https://creativecommons.org/licenses/by/4.0/ 。使用时请按"如何引用"页署名并注明所作修改。
页面上的导出（筛选结果的 JSON/CSV）由浏览器从上述公开数据生成，同样按 CC BY 4.0 发布。
data/resources.json 单独说明：它是本站引用的外部数据库名录，记录各库的名称、用途及其各自许可，仅作说明；所列各库的内容不随本站再分发，其许可以各库自己的声明为准。本文件（名录本身）按 CC BY 4.0 发布。
网站根目录的 /THIRD_PARTY_NOTICES.txt 列出本站使用的第三方软件及其许可；各组件按各自许可发布，不属于本库 CC BY 4.0 数据（见第 5 节）。
2. 公开范围
- 仅公开经整理的开放许可公开层；候选/交叉对照层不公开。
- 公开文件中的结构仅取自 CC0 来源（COCONUT 与 LOTUS），或由 OPSIN 2.8.0 根据原始文献报道的系统名生成。NPAtlas、CMNPD、IMPPAT、NPASS 与 PubChem 在整理过程中用于结构交叉核对；除交叉引用标识符（PubChem CID、Wikidata QID、ChEBI ID 与候选 CAS 号）外，不再分发这些来源的结构或其他数据。
- 说明：全库 7,444 条记录的结构来源为数据库查询（n = 5,934）、OPSIN 2.8.0 名称转结构（n = 839）与 PubChem 名称查询（n = 671）。
3. 第三方来源归属
| 来源 | 在本库中的用途 | 上游许可 / 条款 | 依据 URL（2026-10-19 核对） |
|---|---|---|---|
| Wikidata | v0.6 已包含：CAS 候选号 / QID（候选标注） | CC0（结构化数据） | https://www.wikidata.org/wiki/Wikidata:Licensing |
| PubChem（NLM/NCBI） | 结构交叉核对；v0.6 已包含：CID | 无统一许可：NCBI 本身不限制使用与再分发，但部分提交方可能主张权利；NLM 请求致谢 | https://www.ncbi.nlm.nih.gov/home/about/policies/ ；https://pubchem.ncbi.nlm.nih.gov/docs/citation-guidelines |
| ChEBI（EMBL-EBI） | v0.6 已包含：ChEBI ID | CC BY 4.0 | https://github.com/ebi-chebi/ChEBI/blob/master/LICENSE ；https://www.ebi.ac.uk/training/online/courses/chebi-quick-tour/retrieving-data-from-chebi/ |
ChEBI 引用： Malik A, Arsalan M, Moreno C, Mosquera J, Félix E, Kizilören T, Muthukrishnan V, Zdrazil B, Leach AR, O'Boyle NM. ChEBI: re-engineered for a sustainable future. Nucleic Acids Res. 2026;54(D1):D1768–D1778. doi:10.1093/nar/gkaf1271（ChEBI 网站推荐引用，见 https://www.ebi.ac.uk/chebi/about ）
PubChem 引用： Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516–D1525. doi:10.1093/nar/gkae1059（PubChem 引用指南见上方 URL）
4. 候选 CAS 号与 CAS Common Chemistry
- v0.6 收录的 CAS 号均为候选 CAS（校验位通过 + strict_class 标注）。候选 CAS 来自 Wikidata 与 PubChem；strict 分类仅依据 PubChem，Wikidata 待复核。不是 CAS 官方授权数据，不代表 CAS 核实。
- 本项目流水线未查询 commonchemistry.cas.org（CAS Common Chemistry 按 CC BY-NC 4.0 提供，见 https://commonchemistry.cas.org/ ）。PubChem 将 "CAS Common Chemistry" 列为其提交方之一，本项目仅将其记录为来源信息。本库不再分发任何 CAS Common Chemistry 内容。
5. 第三方软件
本站只提供一个第三方软件包：RDKit.js。它在您的浏览器中运行，用于结构检索（及生成 MOL 文件），从本站自身加载，不使用 CDN。除此之外，本站不加载其他第三方脚本、网页字体、统计分析工具或远程资源；指向外部网站的链接只有在点击时才会打开。
| 组件 | 版本 | 许可 |
|---|---|---|
| RDKit.js (npm package @rdkit/rdkit 2026.9.1, "RDKit MinimalLib compiled to WebAssembly"; built from rdkit tag Release_2026_09_1) | 2026.9.1（RDKit Release_2026_09_1） | BSD 3-Clause |
| Coordgen | 3.0.2 | BSD 3-Clause |
| InChI | 1.07.3 | MIT |
| Boost | 1.87.0 | BSL-1.0 |
| FreeType | 2.13.3 | FreeType License (FTL) |
| zlib | 1.3.2 | zlib License |
| Emscripten runtime | 版本未固定 | MIT / University of Illinois NCSA |
Coordgen、InChI、Boost、FreeType、zlib 与 Emscripten runtime 是编译后的 RDKit MinimalLib 二进制文件中包含的组件。
Portions of this software are copyright (c) 2024 The FreeType Project (www.freetype.org). All rights reserved.
RDKit 许可全文（BSD 3-Clause，Release_2026_09_1）见下方英文部分第 5 节，亦见 /vendor/rdkit/LICENSE。全部组件的完整许可声明见 /THIRD_PARTY_NOTICES.txt。
English
1. Database licence
MangroveNP v0.6 public data (the website public layer and the following download files: data/mangrovenp-v0.6-public.json, data/mangrovenp-v0.6-public.csv, data/mangrovenp-v0.6-structures.sdf, data/mangrovenp-v0.6-structures.smi, data/mangrovenp-v0.6-literature.json, data/mangrovenp-v0.6-descriptors.tsv, data/mangrovenp-v0.6-npclassifier.tsv, the per-compound structure images (SVG, data/svg/ directory), the data files used for browsing and searching on the website (data/db/, data/struct/, data/errata/ and data/npclassifier/ directories) and the checksum file data/SHA256SUMS, which covers every file under the data/ directory except itself) are released under the Creative Commons Attribution 4.0 International licence (CC BY 4.0): https://creativecommons.org/licenses/by/4.0/ . Please give credit as described on the How to cite page and indicate any changes.
Exports made on the site (JSON/CSV of filtered results) are generated in your browser from the public data above and are likewise released under CC BY 4.0.
data/resources.json is listed separately: it is a directory of the external databases referred to by this site, giving each database's name, role and its own licence, for information only. The contents of the listed databases are not redistributed by this site, and their licences are as stated by each database. This file (the directory itself) is released under CC BY 4.0.
The file /THIRD_PARTY_NOTICES.txt in the website root lists the third-party software used by this site and its licences; each component is released under its own licence and is not part of the CC BY 4.0 data of this database (see section 5).
2. Public scope
- Only the curated, openly licensed public layer is public; the candidate/crosswalk layer is not public.
- Structures in the public files come only from CC0 sources (COCONUT and LOTUS) or were generated with OPSIN 2.8.0 from the systematic names reported in the original publications. NPAtlas, CMNPD, IMPPAT, NPASS and PubChem were used for structure cross-checking during curation; no structures or other data from these sources are redistributed, except the cross-reference identifiers (PubChem CID, Wikidata QID, ChEBI ID and candidate CAS numbers).
- Note: across all 7,444 records, structures originated from database lookups (n = 5,934), name-to-structure conversion with OPSIN 2.8.0 (n = 839), and PubChem name lookup (n = 671).
3. Third-party attributions
| Source | Use in MangroveNP | Upstream licence / terms | Reference URL (checked 2026-10-19) |
|---|---|---|---|
| Wikidata | included in v0.6: CAS candidates / QIDs (labelled candidates) | CC0 (structured data) | https://www.wikidata.org/wiki/Wikidata:Licensing |
| PubChem (NLM/NCBI) | structure cross-checking; included in v0.6: CIDs | No single licence: NCBI places no restrictions on use or distribution, but some submitters may claim rights; NLM requests acknowledgment | https://www.ncbi.nlm.nih.gov/home/about/policies/ ; https://pubchem.ncbi.nlm.nih.gov/docs/citation-guidelines |
| ChEBI (EMBL-EBI) | included in v0.6: ChEBI IDs | CC BY 4.0 | https://github.com/ebi-chebi/ChEBI/blob/master/LICENSE ; https://www.ebi.ac.uk/training/online/courses/chebi-quick-tour/retrieving-data-from-chebi/ |
Cite ChEBI: Malik A, Arsalan M, Moreno C, Mosquera J, Félix E, Kizilören T, Muthukrishnan V, Zdrazil B, Leach AR, O'Boyle NM. ChEBI: re-engineered for a sustainable future. Nucleic Acids Res. 2026;54(D1):D1768–D1778. doi:10.1093/nar/gkaf1271 (the citation recommended on the ChEBI website, https://www.ebi.ac.uk/chebi/about )
Cite PubChem: Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516–D1525. doi:10.1093/nar/gkae1059 (see the PubChem citation guidelines, URL above)
4. Candidate CAS RNs and CAS Common Chemistry
- The CAS RNs included in v0.6 are candidate CAS numbers only (check-digit pass + strict_class label). Candidate CAS numbers come from Wikidata and PubChem; the strict classification relies on PubChem only, and Wikidata-based review is pending. They are not an official CAS Registry product and have not been checked by CAS.
- The project pipeline did not query commonchemistry.cas.org (CAS Common Chemistry is provided under CC BY-NC 4.0, https://commonchemistry.cas.org/ ). PubChem lists "CAS Common Chemistry" as one of its depositors; this is recorded as provenance only. No CAS Common Chemistry content is redistributed.
5. Third-party software
The website serves exactly one third-party software package: RDKit.js. It runs in your browser for structure search (and MOL file generation) and is served from this site (no CDN). No other third-party JavaScript, web fonts, analytics or remote assets are loaded by the website; links to external websites open only when clicked.
| Component | Version | Licence |
|---|---|---|
| RDKit.js (npm package @rdkit/rdkit 2026.9.1, "RDKit MinimalLib compiled to WebAssembly"; built from rdkit tag Release_2026_09_1) | 2026.9.1 (RDKit Release_2026_09_1) | BSD 3-Clause |
| Coordgen | 3.0.2 | BSD 3-Clause |
| InChI | 1.07.3 | MIT |
| Boost | 1.87.0 | BSL-1.0 |
| FreeType | 2.13.3 | FreeType License (FTL) |
| zlib | 1.3.2 | zlib License |
| Emscripten runtime | version not pinned | MIT / University of Illinois NCSA |
Coordgen, InChI, Boost, FreeType, zlib and the Emscripten runtime are components contained in the compiled RDKit MinimalLib binary.
Portions of this software are copyright (c) 2024 The FreeType Project (www.freetype.org). All rights reserved.
RDKit licence (BSD 3-Clause, Release_2026_09_1; also served as /vendor/rdkit/LICENSE):
BSD 3-Clause License
Copyright (c) 2006-2015, Rational Discovery LLC, Greg Landrum, and Julie Penzotti and others
All rights reserved.
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.
The full notices for all components are in /THIRD_PARTY_NOTICES.txt.
数据许可：CC BY 4.0 · Data licence: CC BY 4.0 — 许可与引用 · License & citation