Capability details
What this helps you do
Represent and analyze molecular graphs in Julia, including structure input/output, descriptors and substructure matching.
Catalog editorial description
View description sources
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Research classification
Chemical sciences
View discipline evidence
editor · 2026-09-18 — 分子图结构、描述符和化学子结构分析，归化学科学。
Who it is for
An intended audience has not been supplied. Check the original documentation for suitability and prerequisites.
How to use it
Follow upstream guidance and source conditions.
AIPOCH has not verified execution.
Read usage documentationInputs
- SDF/MOL、SMILES/SMARTS或分子图对象与查询约束。
Outputs
- 结构图、分子描述符、匹配映射及共同子结构结果。
Resource type
Tool
Access conditions
- 固定LICENSE为MIT，README明确外部数据集许可另见assets，不能自动延伸核心许可。
- Project.toml将RDKitMinimalLib列为weakdep并提供RDKitExt；SMILES输出和指纹等功能不能笼统称为不依赖RDKit。坐标生成和InChI也有二进制依赖；外部数据集不单独提案。
- Community indexing of this software or analysis workflow only. External models, datasets, services and third-party components have separate terms. Installation, scientific accuracy and suitability were not validated.
View usage information sources
Inputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Outputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Access conditions
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Documentation
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Sources & versions
- Reference role
- implementation
- Last successful public check
- 2026-09-22T08:38:08.633Z
- Latest public check attempt
- 2026-09-22T08:38:08.633Z · ok
- GitHub metrics
- Stars 228 · checked · latest attempt 2026-09-22T08:38:08.633Z (ok)
Forks 27 · checked · latest attempt 2026-09-22T08:38:08.633Z (ok) - Latest default-branch commit
5e015a8580a27897a05d80f8f72b517e2d0bb8db
Observed 2026-09-22T08:38:08.633Z- Source activity check
- fresh · last successful check 2026-09-22T08:38:08.633Z · latest attempt 2026-09-22T08:38:08.633Z (ok)
- Source status
- Active at last observation
- License
- MIT
- Fixed commit
5e015a8580a27897a05d80f8f72b517e2d0bb8db- Reference checked
- 2026-09-18
Default-branch activity is separate from the fixed reference above. Source terms apply. A fixed commit identifies content; it does not establish scientific validity.
Related research
Represent and analyze molecular graphs in Julia, including structure input/output, descriptors and substructure matching.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.