MangroveNP v0.6

免责声明 / Disclaimer

中文

  1. 公开范围。 本网站与下载文件仅提供经整理的公开层；候选/交叉对照层不公开。
  2. 结构为整理候选。 在 v0.5 全库 7,444 条记录中，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）。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。结构均标注匹配置信度，未逐条人工核实。论文所用 v0.5 的修正后独立盲审抽样为 59/60 = 0.983（Wilson 95% CI 0.911–0.997），只代表该抽样，不代表每条记录都正确。v0.5 冻结后发现的 15 条勘误记录已在勘误中说明，并已从 v0.6 公开层（6,234 条记录 / 5,773 个唯一 InChIKey）中移除；部分记录仍标注为"结构存疑"。
  3. 结构提示标记。 部分记录带有结构提示标记（structure_caution）。ambiguous_name 表示该记录结构由名称推断，原文不足以唯一确定；demoted_annotation 表示该记录结构由名称推断，取代基位置或异构体无法由原文确定，仅供参考。使用带此标记的记录时，请结合原始文献。
  4. 外部标识符为候选。 候选 CAS 来自 Wikidata 与 PubChem；strict 分类仅依据 PubChem，Wikidata 待复核。CAS 号仅为校验位通过的候选号，并附 strict_class 与来源（Wikidata / PubChem / both）；strict_class=exact 仅表示"strict 规则判为 exact"。候选 CAS（主）仅在 strict_class=exact 且 single_exact_cas=true 时给出。CAS 号不是人工核实结果，也不是 CAS 官方授权数据。PubChem CID、Wikidata QID、ChEBI ID 同样由自动交叉匹配生成。
  5. 非临床用途。 本库为研究索引，仅供科研参考，不提供任何临床、诊断或用药建议，不得用于临床决策。
  6. 使用前请核对权威来源（原始文献及相应数据库）。
  7. 反馈问题： 反馈邮箱即将公布；反馈时请注明 mangrove- 记录号、InChIKey 与问题说明。

English

  1. Public scope. This website and the download file provide only the curated public layer; the candidate/crosswalk layer is not public.
  2. Structures are curated candidates. Across all 7,444 v0.5 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). 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). Structures carry match-confidence labels and have not been individually checked by hand. For v0.5 (the release used in the paper), the post-correction independent blind sample gave 59/60 = 0.983 (Wilson 95% CI 0.911–0.997). That figure describes the sample only and does not mean every record is correct. Fifteen erratum records found after the v0.5 freeze are documented in the errata and have been removed from the v0.6 public layer (6,234 records / 5,773 unique InChIKeys); some records remain labelled structure-suspect.
  3. Structure caution flags. Some records carry a structure caution flag (structure_caution). ambiguous_name means the structure was inferred from the compound name and the original publication is not sufficient to determine it uniquely; demoted_annotation means the structure was inferred from the compound name and the substituent position or isomer cannot be determined from the original publication, so it should be treated as indicative only. Please consult the original publication when using flagged records.
  4. External identifiers are candidates. Candidate CAS numbers come from Wikidata and PubChem; the strict classification relies on PubChem only, and Wikidata-based review is pending. CAS RNs are check-digit-passing candidates only, each with strict_class and source (Wikidata / PubChem / both); strict_class=exact means only "labelled exact by the strict rule". A primary candidate CAS is given only when strict_class=exact and single_exact_cas=true. CAS RNs have not been individually checked by hand and are not an official CAS Registry product. PubChem CIDs, Wikidata QIDs and ChEBI IDs are likewise produced by automated cross-matching.
  5. Not for clinical use. MangroveNP is a research index for scientific reference only. It provides no clinical, diagnostic or treatment advice and must not be used for clinical decisions.
  6. Confirm against authoritative sources (original publications and the relevant databases) before use.
  7. Report an issue: the contact email is coming soon; when reporting, please give the mangrove- record ID, InChIKey and a description.

数据许可：CC BY 4.0 · Data licence: CC BY 4.0 — 许可与引用 · License & citation

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