@wentorai/research-plugins 1.0.0 → 1.2.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (415) hide show
  1. package/README.md +22 -22
  2. package/curated/analysis/README.md +82 -56
  3. package/curated/domains/README.md +225 -69
  4. package/curated/literature/README.md +115 -46
  5. package/curated/research/README.md +106 -58
  6. package/curated/tools/README.md +107 -87
  7. package/curated/writing/README.md +92 -45
  8. package/mcp-configs/academic-db/alphafold-mcp.json +20 -0
  9. package/mcp-configs/academic-db/brightspace-mcp.json +21 -0
  10. package/mcp-configs/academic-db/climatiq-mcp.json +20 -0
  11. package/mcp-configs/academic-db/gibs-mcp.json +20 -0
  12. package/mcp-configs/academic-db/gis-mcp-server.json +22 -0
  13. package/mcp-configs/academic-db/google-earth-engine-mcp.json +21 -0
  14. package/mcp-configs/academic-db/m4-clinical-mcp.json +21 -0
  15. package/mcp-configs/academic-db/medical-mcp.json +21 -0
  16. package/mcp-configs/academic-db/nexonco-mcp.json +20 -0
  17. package/mcp-configs/academic-db/omop-mcp.json +20 -0
  18. package/mcp-configs/academic-db/onekgpd-mcp.json +20 -0
  19. package/mcp-configs/academic-db/openedu-mcp.json +20 -0
  20. package/mcp-configs/academic-db/opengenes-mcp.json +20 -0
  21. package/mcp-configs/academic-db/openstax-mcp.json +21 -0
  22. package/mcp-configs/academic-db/openstreetmap-mcp.json +21 -0
  23. package/mcp-configs/academic-db/opentargets-mcp.json +21 -0
  24. package/mcp-configs/academic-db/pdb-mcp.json +21 -0
  25. package/mcp-configs/academic-db/smithsonian-mcp.json +20 -0
  26. package/mcp-configs/ai-platform/magi-researchers.json +21 -0
  27. package/mcp-configs/ai-platform/mcp-academic-researcher.json +22 -0
  28. package/mcp-configs/ai-platform/open-paper-machine.json +21 -0
  29. package/mcp-configs/ai-platform/paper-intelligence.json +21 -0
  30. package/mcp-configs/ai-platform/paper-reader.json +21 -0
  31. package/mcp-configs/ai-platform/paperdebugger.json +21 -0
  32. package/mcp-configs/browser/exa-mcp.json +20 -0
  33. package/mcp-configs/browser/mcp-searxng.json +21 -0
  34. package/mcp-configs/browser/mcp-webresearch.json +20 -0
  35. package/mcp-configs/cloud-docs/confluence-mcp.json +37 -0
  36. package/mcp-configs/cloud-docs/google-drive-mcp.json +35 -0
  37. package/mcp-configs/cloud-docs/notion-mcp.json +29 -0
  38. package/mcp-configs/communication/discord-mcp.json +29 -0
  39. package/mcp-configs/communication/discourse-mcp.json +21 -0
  40. package/mcp-configs/communication/slack-mcp.json +29 -0
  41. package/mcp-configs/communication/telegram-mcp.json +28 -0
  42. package/mcp-configs/data-platform/automl-stat-mcp.json +21 -0
  43. package/mcp-configs/data-platform/jefferson-stats-mcp.json +22 -0
  44. package/mcp-configs/data-platform/mcp-excel-server.json +21 -0
  45. package/mcp-configs/data-platform/mcp-stata.json +21 -0
  46. package/mcp-configs/data-platform/mcpstack-jupyter.json +21 -0
  47. package/mcp-configs/data-platform/ml-mcp.json +21 -0
  48. package/mcp-configs/data-platform/nasdaq-data-link-mcp.json +20 -0
  49. package/mcp-configs/data-platform/numpy-mcp.json +21 -0
  50. package/mcp-configs/database/neo4j-mcp.json +37 -0
  51. package/mcp-configs/database/postgres-mcp.json +28 -0
  52. package/mcp-configs/database/sqlite-mcp.json +29 -0
  53. package/mcp-configs/dev-platform/geogebra-mcp.json +21 -0
  54. package/mcp-configs/dev-platform/github-mcp.json +31 -0
  55. package/mcp-configs/dev-platform/gitlab-mcp.json +34 -0
  56. package/mcp-configs/dev-platform/latex-mcp-server.json +21 -0
  57. package/mcp-configs/dev-platform/manim-mcp.json +20 -0
  58. package/mcp-configs/dev-platform/mcp-echarts.json +20 -0
  59. package/mcp-configs/dev-platform/panel-viz-mcp.json +20 -0
  60. package/mcp-configs/dev-platform/paperbanana.json +20 -0
  61. package/mcp-configs/dev-platform/texflow-mcp.json +20 -0
  62. package/mcp-configs/dev-platform/texmcp.json +20 -0
  63. package/mcp-configs/dev-platform/typst-mcp.json +21 -0
  64. package/mcp-configs/dev-platform/vizro-mcp.json +20 -0
  65. package/mcp-configs/email/email-mcp.json +40 -0
  66. package/mcp-configs/email/gmail-mcp.json +37 -0
  67. package/mcp-configs/note-knowledge/local-faiss-mcp.json +21 -0
  68. package/mcp-configs/note-knowledge/mcp-memory-service.json +21 -0
  69. package/mcp-configs/note-knowledge/mcp-obsidian.json +23 -0
  70. package/mcp-configs/note-knowledge/mcp-ragdocs.json +20 -0
  71. package/mcp-configs/note-knowledge/mcp-summarizer.json +21 -0
  72. package/mcp-configs/note-knowledge/mediawiki-mcp.json +21 -0
  73. package/mcp-configs/note-knowledge/openzim-mcp.json +20 -0
  74. package/mcp-configs/note-knowledge/zettelkasten-mcp.json +21 -0
  75. package/mcp-configs/reference-mgr/academic-paper-mcp-http.json +20 -0
  76. package/mcp-configs/reference-mgr/academix.json +20 -0
  77. package/mcp-configs/reference-mgr/arxiv-research-mcp.json +21 -0
  78. package/mcp-configs/reference-mgr/google-scholar-abstract-mcp.json +19 -0
  79. package/mcp-configs/reference-mgr/google-scholar-mcp.json +20 -0
  80. package/mcp-configs/reference-mgr/mcp-paperswithcode.json +21 -0
  81. package/mcp-configs/reference-mgr/mcp-scholarly.json +20 -0
  82. package/mcp-configs/reference-mgr/mcp-simple-arxiv.json +20 -0
  83. package/mcp-configs/reference-mgr/mcp-simple-pubmed.json +20 -0
  84. package/mcp-configs/reference-mgr/mcp-zotero.json +21 -0
  85. package/mcp-configs/reference-mgr/mendeley-mcp.json +20 -0
  86. package/mcp-configs/reference-mgr/ncbi-mcp-server.json +22 -0
  87. package/mcp-configs/reference-mgr/onecite.json +21 -0
  88. package/mcp-configs/reference-mgr/paper-search-mcp.json +21 -0
  89. package/mcp-configs/reference-mgr/pubmed-search-mcp.json +21 -0
  90. package/mcp-configs/reference-mgr/scholar-mcp.json +21 -0
  91. package/mcp-configs/reference-mgr/scholar-multi-mcp.json +21 -0
  92. package/mcp-configs/reference-mgr/seerai.json +21 -0
  93. package/mcp-configs/reference-mgr/semantic-scholar-fastmcp.json +21 -0
  94. package/mcp-configs/reference-mgr/sourcelibrary.json +20 -0
  95. package/mcp-configs/registry.json +178 -149
  96. package/mcp-configs/repository/dataverse-mcp.json +33 -0
  97. package/mcp-configs/repository/huggingface-mcp.json +29 -0
  98. package/openclaw.plugin.json +2 -2
  99. package/package.json +2 -2
  100. package/skills/analysis/dataviz/algorithm-visualizer-guide/SKILL.md +259 -0
  101. package/skills/analysis/dataviz/bokeh-visualization-guide/SKILL.md +270 -0
  102. package/skills/analysis/dataviz/chart-image-generator/SKILL.md +229 -0
  103. package/skills/analysis/dataviz/citation-map-guide/SKILL.md +184 -0
  104. package/skills/analysis/dataviz/d3-visualization-guide/SKILL.md +281 -0
  105. package/skills/analysis/dataviz/data-visualization-principles/SKILL.md +171 -0
  106. package/skills/analysis/dataviz/echarts-visualization-guide/SKILL.md +250 -0
  107. package/skills/analysis/dataviz/metabase-analytics-guide/SKILL.md +242 -0
  108. package/skills/analysis/dataviz/plotly-interactive-guide/SKILL.md +266 -0
  109. package/skills/analysis/dataviz/redash-analytics-guide/SKILL.md +284 -0
  110. package/skills/analysis/econometrics/econml-causal-guide/SKILL.md +163 -0
  111. package/skills/analysis/econometrics/empirical-paper-analysis/SKILL.md +192 -0
  112. package/skills/analysis/econometrics/mostly-harmless-guide/SKILL.md +139 -0
  113. package/skills/analysis/econometrics/panel-data-analyst/SKILL.md +259 -0
  114. package/skills/analysis/econometrics/panel-data-regression-workflow/SKILL.md +267 -0
  115. package/skills/analysis/econometrics/python-causality-guide/SKILL.md +134 -0
  116. package/skills/analysis/econometrics/stata-accounting-guide/SKILL.md +269 -0
  117. package/skills/analysis/econometrics/stata-analyst-guide/SKILL.md +245 -0
  118. package/skills/analysis/econometrics/stata-reference-guide/SKILL.md +293 -0
  119. package/skills/analysis/statistics/data-anomaly-detection/SKILL.md +157 -0
  120. package/skills/analysis/statistics/general-statistics-guide/SKILL.md +226 -0
  121. package/skills/analysis/statistics/infiagent-benchmark-guide/SKILL.md +106 -0
  122. package/skills/analysis/statistics/ml-experiment-tracker/SKILL.md +212 -0
  123. package/skills/analysis/statistics/pywayne-statistics-guide/SKILL.md +192 -0
  124. package/skills/analysis/statistics/quantitative-methods-guide/SKILL.md +193 -0
  125. package/skills/analysis/statistics/senior-data-scientist-guide/SKILL.md +223 -0
  126. package/skills/analysis/wrangling/claude-data-analysis-guide/SKILL.md +100 -0
  127. package/skills/analysis/wrangling/csv-data-analyzer/SKILL.md +170 -0
  128. package/skills/analysis/wrangling/data-cleaning-pipeline/SKILL.md +266 -0
  129. package/skills/analysis/wrangling/data-cog-guide/SKILL.md +178 -0
  130. package/skills/analysis/wrangling/open-data-scientist-guide/SKILL.md +197 -0
  131. package/skills/analysis/wrangling/stata-data-cleaning/SKILL.md +276 -0
  132. package/skills/analysis/wrangling/streamline-analyst-guide/SKILL.md +119 -0
  133. package/skills/analysis/wrangling/survey-data-processing/SKILL.md +298 -0
  134. package/skills/domains/ai-ml/ai-agent-papers-guide/SKILL.md +146 -0
  135. package/skills/domains/ai-ml/ai-model-benchmarking/SKILL.md +209 -0
  136. package/skills/domains/ai-ml/annotated-dl-papers-guide/SKILL.md +159 -0
  137. package/skills/domains/ai-ml/anomaly-detection-papers-guide/SKILL.md +167 -0
  138. package/skills/domains/ai-ml/autonomous-agents-papers-guide/SKILL.md +178 -0
  139. package/skills/domains/ai-ml/dl-transformer-finetune/SKILL.md +239 -0
  140. package/skills/domains/ai-ml/domain-adaptation-papers-guide/SKILL.md +173 -0
  141. package/skills/domains/ai-ml/generative-ai-guide/SKILL.md +146 -0
  142. package/skills/domains/ai-ml/graph-learning-papers-guide/SKILL.md +125 -0
  143. package/skills/domains/ai-ml/huggingface-inference-guide/SKILL.md +196 -0
  144. package/skills/domains/ai-ml/keras-deep-learning/SKILL.md +210 -0
  145. package/skills/domains/ai-ml/kolmogorov-arnold-networks-guide/SKILL.md +185 -0
  146. package/skills/domains/ai-ml/llm-from-scratch-guide/SKILL.md +124 -0
  147. package/skills/domains/ai-ml/ml-pipeline-guide/SKILL.md +295 -0
  148. package/skills/domains/ai-ml/nlp-toolkit-guide/SKILL.md +247 -0
  149. package/skills/domains/ai-ml/npcpy-research-guide/SKILL.md +137 -0
  150. package/skills/domains/ai-ml/pytorch-guide/SKILL.md +281 -0
  151. package/skills/domains/ai-ml/pytorch-lightning-guide/SKILL.md +244 -0
  152. package/skills/domains/ai-ml/responsible-ai-guide/SKILL.md +126 -0
  153. package/skills/domains/ai-ml/tensorflow-guide/SKILL.md +241 -0
  154. package/skills/domains/ai-ml/vmas-simulator-guide/SKILL.md +129 -0
  155. package/skills/domains/biomedical/bioagents-guide/SKILL.md +308 -0
  156. package/skills/domains/biomedical/clawbio-guide/SKILL.md +167 -0
  157. package/skills/domains/biomedical/clinical-dialogue-agents-guide/SKILL.md +145 -0
  158. package/skills/domains/biomedical/ena-sequence-api/SKILL.md +175 -0
  159. package/skills/domains/biomedical/genomas-guide/SKILL.md +126 -0
  160. package/skills/domains/biomedical/genotex-benchmark-guide/SKILL.md +125 -0
  161. package/skills/domains/biomedical/med-researcher-guide/SKILL.md +161 -0
  162. package/skills/domains/biomedical/med-researcher-r1-guide/SKILL.md +146 -0
  163. package/skills/domains/biomedical/medgeclaw-guide/SKILL.md +345 -0
  164. package/skills/domains/biomedical/medical-imaging-guide/SKILL.md +305 -0
  165. package/skills/domains/biomedical/ncbi-blast-api/SKILL.md +195 -0
  166. package/skills/domains/biomedical/ncbi-datasets-api/SKILL.md +220 -0
  167. package/skills/domains/biomedical/quickgo-api/SKILL.md +181 -0
  168. package/skills/domains/business/architecture-design-guide/SKILL.md +279 -0
  169. package/skills/domains/business/innovation-management-guide/SKILL.md +257 -0
  170. package/skills/domains/business/operations-research-guide/SKILL.md +258 -0
  171. package/skills/domains/business/xpert-bi-guide/SKILL.md +84 -0
  172. package/skills/domains/chemistry/cactus-cheminformatics-guide/SKILL.md +89 -0
  173. package/skills/domains/chemistry/chemeagle-guide/SKILL.md +147 -0
  174. package/skills/domains/chemistry/chemgraph-agent-guide/SKILL.md +120 -0
  175. package/skills/domains/chemistry/molecular-dynamics-guide/SKILL.md +237 -0
  176. package/skills/domains/chemistry/pubchem-api-guide/SKILL.md +180 -0
  177. package/skills/domains/chemistry/spectroscopy-analysis-guide/SKILL.md +290 -0
  178. package/skills/domains/cs/ai-security-papers-guide/SKILL.md +103 -0
  179. package/skills/domains/cs/code-llm-papers-guide/SKILL.md +131 -0
  180. package/skills/domains/cs/distributed-systems-guide/SKILL.md +268 -0
  181. package/skills/domains/cs/formal-verification-guide/SKILL.md +298 -0
  182. package/skills/domains/cs/gaussian-splatting-papers-guide/SKILL.md +158 -0
  183. package/skills/domains/cs/llm-aiops-guide/SKILL.md +70 -0
  184. package/skills/domains/cs/software-heritage-api/SKILL.md +200 -0
  185. package/skills/domains/ecology/species-distribution-guide/SKILL.md +343 -0
  186. package/skills/domains/economics/imf-data-api-guide/SKILL.md +174 -0
  187. package/skills/domains/economics/nber-working-papers-api/SKILL.md +177 -0
  188. package/skills/domains/economics/post-labor-economics/SKILL.md +254 -0
  189. package/skills/domains/economics/pricing-psychology-guide/SKILL.md +273 -0
  190. package/skills/domains/economics/repec-economics-api/SKILL.md +188 -0
  191. package/skills/domains/economics/world-bank-data-guide/SKILL.md +179 -0
  192. package/skills/domains/education/academic-study-methods/SKILL.md +228 -0
  193. package/skills/domains/education/assessment-design-guide/SKILL.md +213 -0
  194. package/skills/domains/education/educational-research-methods/SKILL.md +179 -0
  195. package/skills/domains/education/edumcp-guide/SKILL.md +74 -0
  196. package/skills/domains/education/mooc-analytics-guide/SKILL.md +206 -0
  197. package/skills/domains/education/open-syllabus-api/SKILL.md +171 -0
  198. package/skills/domains/finance/akshare-finance-data/SKILL.md +207 -0
  199. package/skills/domains/finance/finsight-research-guide/SKILL.md +113 -0
  200. package/skills/domains/finance/options-analytics-agent-guide/SKILL.md +117 -0
  201. package/skills/domains/finance/portfolio-optimization-guide/SKILL.md +279 -0
  202. package/skills/domains/finance/risk-modeling-guide/SKILL.md +260 -0
  203. package/skills/domains/finance/stata-accounting-research/SKILL.md +372 -0
  204. package/skills/domains/geoscience/climate-modeling-guide/SKILL.md +215 -0
  205. package/skills/domains/geoscience/pangaea-data-api/SKILL.md +197 -0
  206. package/skills/domains/geoscience/satellite-remote-sensing/SKILL.md +193 -0
  207. package/skills/domains/geoscience/seismology-data-guide/SKILL.md +208 -0
  208. package/skills/domains/humanities/digital-humanities-methods/SKILL.md +232 -0
  209. package/skills/domains/humanities/ethical-philosophy-guide/SKILL.md +244 -0
  210. package/skills/domains/humanities/history-research-guide/SKILL.md +260 -0
  211. package/skills/domains/humanities/political-history-guide/SKILL.md +241 -0
  212. package/skills/domains/law/caselaw-access-api/SKILL.md +149 -0
  213. package/skills/domains/law/legal-agent-skills-guide/SKILL.md +132 -0
  214. package/skills/domains/law/legal-nlp-guide/SKILL.md +236 -0
  215. package/skills/domains/law/legal-research-methods/SKILL.md +190 -0
  216. package/skills/domains/law/opencontracts-guide/SKILL.md +168 -0
  217. package/skills/domains/law/patent-analysis-guide/SKILL.md +257 -0
  218. package/skills/domains/law/regulatory-compliance-guide/SKILL.md +267 -0
  219. package/skills/domains/math/lean-theorem-proving-guide/SKILL.md +140 -0
  220. package/skills/domains/math/symbolic-computation-guide/SKILL.md +263 -0
  221. package/skills/domains/math/topology-data-analysis/SKILL.md +305 -0
  222. package/skills/domains/pharma/clinical-trial-design-guide/SKILL.md +271 -0
  223. package/skills/domains/pharma/drug-target-interaction/SKILL.md +242 -0
  224. package/skills/domains/pharma/madd-drug-discovery-guide/SKILL.md +153 -0
  225. package/skills/domains/pharma/pharmacovigilance-guide/SKILL.md +216 -0
  226. package/skills/domains/physics/astrophysics-data-guide/SKILL.md +305 -0
  227. package/skills/domains/physics/particle-physics-guide/SKILL.md +287 -0
  228. package/skills/domains/social-science/ipums-microdata-api/SKILL.md +211 -0
  229. package/skills/domains/social-science/network-analysis-guide/SKILL.md +310 -0
  230. package/skills/domains/social-science/psychology-research-guide/SKILL.md +270 -0
  231. package/skills/domains/social-science/sociology-research-guide/SKILL.md +238 -0
  232. package/skills/domains/social-science/sociology-research-methods/SKILL.md +181 -0
  233. package/skills/literature/discovery/arxiv-paper-monitoring/SKILL.md +233 -0
  234. package/skills/literature/discovery/paper-recommendation-guide/SKILL.md +120 -0
  235. package/skills/literature/discovery/papers-we-love-guide/SKILL.md +169 -0
  236. package/skills/literature/discovery/semantic-paper-radar/SKILL.md +144 -0
  237. package/skills/literature/discovery/zotero-arxiv-daily-guide/SKILL.md +94 -0
  238. package/skills/literature/fulltext/bioc-pmc-api/SKILL.md +146 -0
  239. package/skills/literature/fulltext/core-api-guide/SKILL.md +144 -0
  240. package/skills/literature/fulltext/dataverse-api/SKILL.md +215 -0
  241. package/skills/literature/fulltext/hal-archive-api/SKILL.md +218 -0
  242. package/skills/literature/fulltext/institutional-repository-guide/SKILL.md +212 -0
  243. package/skills/literature/fulltext/open-access-mining-guide/SKILL.md +341 -0
  244. package/skills/literature/fulltext/osf-api/SKILL.md +212 -0
  245. package/skills/literature/fulltext/pmc-ftp-bulk-download/SKILL.md +182 -0
  246. package/skills/literature/fulltext/zotero-ai-butler-guide/SKILL.md +166 -0
  247. package/skills/literature/fulltext/zotero-scihub-guide/SKILL.md +168 -0
  248. package/skills/literature/metadata/academic-paper-summarizer/SKILL.md +101 -0
  249. package/skills/literature/metadata/bibliometrix-guide/SKILL.md +164 -0
  250. package/skills/literature/metadata/crossref-event-data-api/SKILL.md +183 -0
  251. package/skills/literature/metadata/doi-content-negotiation/SKILL.md +202 -0
  252. package/skills/literature/metadata/orkg-api/SKILL.md +153 -0
  253. package/skills/literature/metadata/plumx-metrics-api/SKILL.md +188 -0
  254. package/skills/literature/metadata/ror-organization-api/SKILL.md +208 -0
  255. package/skills/literature/metadata/sophosia-reference-guide/SKILL.md +110 -0
  256. package/skills/literature/metadata/viaf-authority-api/SKILL.md +209 -0
  257. package/skills/literature/metadata/wikidata-api-guide/SKILL.md +156 -0
  258. package/skills/literature/metadata/zoplicate-dedup-guide/SKILL.md +147 -0
  259. package/skills/literature/metadata/zotero-actions-tags-guide/SKILL.md +212 -0
  260. package/skills/literature/metadata/zotmoov-guide/SKILL.md +120 -0
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  262. package/skills/literature/search/arxiv-batch-reporting/SKILL.md +133 -0
  263. package/skills/literature/search/arxiv-cli-tools/SKILL.md +172 -0
  264. package/skills/literature/search/arxiv-osiris/SKILL.md +199 -0
  265. package/skills/literature/search/arxiv-paper-processor/SKILL.md +141 -0
  266. package/skills/literature/search/baidu-scholar-guide/SKILL.md +110 -0
  267. package/skills/literature/search/base-academic-search/SKILL.md +196 -0
  268. package/skills/literature/search/chatpaper-guide/SKILL.md +122 -0
  269. package/skills/literature/search/citeseerx-api/SKILL.md +183 -0
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1
+ ---
2
+ name: innovation-management-guide
3
+ description: "Innovation metrics, R&D management research, and technology forecasting"
4
+ metadata:
5
+ openclaw:
6
+ emoji: "light-bulb"
7
+ category: "domains"
8
+ subcategory: "business"
9
+ keywords: ["innovation", "r-and-d", "technology-management", "bibliometrics", "diffusion", "strategy"]
10
+ source: "wentor"
11
+ ---
12
+
13
+ # Innovation Management Guide
14
+
15
+ A skill for conducting research on innovation management, technology strategy, and R&D performance. Covers innovation measurement, technology forecasting, diffusion modeling, patent-publication linkage, and bibliometric analysis of research portfolios.
16
+
17
+ ## Innovation Measurement
18
+
19
+ ### Key Innovation Metrics
20
+
21
+ | Metric | Definition | Data Source |
22
+ |--------|-----------|-------------|
23
+ | R&D intensity | R&D spending / Revenue | Annual reports, Compustat |
24
+ | Patent count | Granted patents per year | USPTO, EPO |
25
+ | Citation-weighted patents | Patents weighted by forward citations | PatentsView |
26
+ | New product revenue share | Revenue from products < 3 years old | Internal data |
27
+ | Time to market | Concept to commercial launch | Project records |
28
+ | Innovation efficiency | Revenue from new products / R&D spend | Combined internal data |
29
+
30
+ ### Building an Innovation Scorecard
31
+
32
+ ```python
33
+ import pandas as pd
34
+ import numpy as np
35
+
36
+ def compute_innovation_scorecard(firm_data: pd.DataFrame) -> pd.DataFrame:
37
+ """
38
+ Compute a multi-dimensional innovation scorecard for firms.
39
+ firm_data columns: firm_id, rd_spend, revenue, patents_filed,
40
+ patents_granted, citation_count, new_product_revenue, employees
41
+ """
42
+ scorecard = pd.DataFrame()
43
+ scorecard["firm_id"] = firm_data["firm_id"]
44
+
45
+ # Input metrics
46
+ scorecard["rd_intensity"] = firm_data["rd_spend"] / firm_data["revenue"]
47
+ scorecard["rd_per_employee"] = firm_data["rd_spend"] / firm_data["employees"]
48
+
49
+ # Output metrics
50
+ scorecard["patent_yield"] = (
51
+ firm_data["patents_granted"] / (firm_data["rd_spend"] / 1e6)
52
+ )
53
+ scorecard["citation_impact"] = (
54
+ firm_data["citation_count"] / firm_data["patents_granted"].clip(lower=1)
55
+ )
56
+ scorecard["new_product_share"] = (
57
+ firm_data["new_product_revenue"] / firm_data["revenue"]
58
+ )
59
+
60
+ # Efficiency
61
+ scorecard["innovation_efficiency"] = (
62
+ firm_data["new_product_revenue"] / firm_data["rd_spend"]
63
+ )
64
+
65
+ # Normalize to percentile ranks within the sample
66
+ for col in scorecard.columns[1:]:
67
+ scorecard[f"{col}_rank"] = scorecard[col].rank(pct=True)
68
+
69
+ # Composite score (equal weights)
70
+ rank_cols = [c for c in scorecard.columns if c.endswith("_rank")]
71
+ scorecard["composite_score"] = scorecard[rank_cols].mean(axis=1)
72
+
73
+ return scorecard.sort_values("composite_score", ascending=False)
74
+ ```
75
+
76
+ ## Technology Diffusion Models
77
+
78
+ ### Bass Diffusion Model
79
+
80
+ The Bass model is the foundational framework for forecasting technology adoption:
81
+
82
+ ```python
83
+ from scipy.optimize import curve_fit
84
+
85
+ def bass_model(t: np.ndarray, p: float, q: float, m: float) -> np.ndarray:
86
+ """
87
+ Bass diffusion model for cumulative adoption.
88
+ t: time periods (0, 1, 2, ...)
89
+ p: coefficient of innovation (external influence)
90
+ q: coefficient of imitation (internal influence)
91
+ m: market potential (total eventual adopters)
92
+ Returns cumulative adoption at each time period.
93
+ """
94
+ return m * (1 - np.exp(-(p + q) * t)) / (1 + (q / p) * np.exp(-(p + q) * t))
95
+
96
+ def bass_incremental(t: np.ndarray, p: float, q: float, m: float) -> np.ndarray:
97
+ """Bass model incremental (new adopters per period)."""
98
+ F = bass_model(t, p, q, m) / m
99
+ f = (p + q * F) * (1 - F)
100
+ return m * f
101
+
102
+ def fit_bass_model(adoption_data: np.ndarray) -> dict:
103
+ """
104
+ Fit Bass diffusion parameters to observed adoption data.
105
+ adoption_data: cumulative adoption counts per period.
106
+ """
107
+ t = np.arange(len(adoption_data))
108
+ try:
109
+ popt, pcov = curve_fit(
110
+ bass_model, t, adoption_data,
111
+ p0=[0.01, 0.3, adoption_data[-1] * 2],
112
+ bounds=([0, 0, adoption_data[-1]], [1, 2, adoption_data[-1] * 10]),
113
+ maxfev=10000,
114
+ )
115
+ return {
116
+ "p_innovation": round(popt[0], 6),
117
+ "q_imitation": round(popt[1], 6),
118
+ "m_potential": round(popt[2], 0),
119
+ "peak_period": round(np.log(popt[1] / popt[0]) / (popt[0] + popt[1]), 1),
120
+ "q_p_ratio": round(popt[1] / popt[0], 2),
121
+ }
122
+ except RuntimeError:
123
+ return {"error": "convergence_failed"}
124
+ ```
125
+
126
+ ### Typical Bass Parameters by Technology Category
127
+
128
+ | Technology | p (innovation) | q (imitation) | q/p ratio |
129
+ |-----------|---------------|---------------|-----------|
130
+ | Consumer electronics | 0.01-0.03 | 0.3-0.5 | 10-50 |
131
+ | Enterprise software | 0.005-0.02 | 0.2-0.4 | 10-80 |
132
+ | Medical devices | 0.001-0.01 | 0.1-0.3 | 10-300 |
133
+ | Social media platforms | 0.03-0.10 | 0.5-0.8 | 5-25 |
134
+
135
+ ## Bibliometric Analysis of R&D Portfolios
136
+
137
+ ### Publication Portfolio Analysis
138
+
139
+ ```python
140
+ def analyze_research_portfolio(publications: pd.DataFrame) -> dict:
141
+ """
142
+ Bibliometric analysis of an organization's research portfolio.
143
+ publications columns: doi, title, year, journal, citations,
144
+ fields (list), authors (list), affiliations (list)
145
+ """
146
+ # Publication trend
147
+ annual_pubs = publications.groupby("year").size()
148
+
149
+ # Citation impact
150
+ citation_stats = {
151
+ "total_citations": publications.citations.sum(),
152
+ "mean_citations": publications.citations.mean(),
153
+ "median_citations": publications.citations.median(),
154
+ "h_index": compute_h_index(publications.citations.values),
155
+ }
156
+
157
+ # Research field distribution
158
+ all_fields = []
159
+ for fields in publications.fields:
160
+ all_fields.extend(fields)
161
+ field_dist = pd.Series(all_fields).value_counts().head(20)
162
+
163
+ # Collaboration patterns
164
+ collab_rate = publications.affiliations.apply(
165
+ lambda x: len(set(x)) > 1
166
+ ).mean()
167
+
168
+ return {
169
+ "total_publications": len(publications),
170
+ "annual_trend": annual_pubs.to_dict(),
171
+ "citation_impact": citation_stats,
172
+ "top_fields": field_dist.to_dict(),
173
+ "collaboration_rate": round(collab_rate, 3),
174
+ }
175
+
176
+ def compute_h_index(citations: np.ndarray) -> int:
177
+ """Compute h-index from an array of citation counts."""
178
+ sorted_cites = np.sort(citations)[::-1]
179
+ h = 0
180
+ for i, c in enumerate(sorted_cites):
181
+ if c >= i + 1:
182
+ h = i + 1
183
+ else:
184
+ break
185
+ return h
186
+ ```
187
+
188
+ ## Technology Forecasting Methods
189
+
190
+ ### S-Curve Analysis
191
+
192
+ Technology performance typically follows an S-curve pattern:
193
+
194
+ 1. **Emergence phase**: Slow initial growth, high uncertainty
195
+ 2. **Growth phase**: Rapid performance improvement, competitive investment
196
+ 3. **Maturity phase**: Diminishing returns, incremental improvement
197
+ 4. **Saturation/decline**: Physical or market limits reached
198
+
199
+ ### Forecasting Approaches
200
+
201
+ | Method | Time Horizon | Data Requirements | Best For |
202
+ |--------|-------------|-------------------|----------|
203
+ | Delphi method | 5-30 years | Expert panels | Emerging technologies |
204
+ | Trend extrapolation | 2-10 years | Historical time series | Incremental innovation |
205
+ | Scenario planning | 5-20 years | Qualitative analysis | Strategic uncertainty |
206
+ | Patent analysis | 3-10 years | Patent databases | Technology landscape |
207
+ | Bibliometric mapping | 2-5 years | Publication data | Research front detection |
208
+
209
+ ## Open Innovation Research
210
+
211
+ ### Measuring Open Innovation
212
+
213
+ ```python
214
+ def open_innovation_metrics(firm_patents: pd.DataFrame,
215
+ firm_publications: pd.DataFrame,
216
+ alliances: pd.DataFrame) -> dict:
217
+ """
218
+ Compute open innovation indicators for a firm.
219
+ """
220
+ # Inbound openness: external knowledge sourcing
221
+ external_collab_pubs = firm_publications[
222
+ firm_publications.external_coauthors > 0
223
+ ]
224
+ inbound_ratio = len(external_collab_pubs) / max(len(firm_publications), 1)
225
+
226
+ # Outbound openness: technology licensing, spin-offs
227
+ licensed_patents = firm_patents[firm_patents.licensed == True]
228
+ outbound_ratio = len(licensed_patents) / max(len(firm_patents), 1)
229
+
230
+ # Network diversity (alliance partner variety)
231
+ partner_industries = alliances.partner_industry.nunique()
232
+
233
+ return {
234
+ "inbound_openness": round(inbound_ratio, 3),
235
+ "outbound_openness": round(outbound_ratio, 3),
236
+ "alliance_count": len(alliances),
237
+ "partner_diversity": partner_industries,
238
+ }
239
+ ```
240
+
241
+ ## Key Journals and Conferences
242
+
243
+ - *Research Policy*
244
+ - *Technovation*
245
+ - *Journal of Product Innovation Management*
246
+ - *R&D Management*
247
+ - *Strategic Management Journal*
248
+ - *Academy of Management Conference (TIM division)*
249
+
250
+ ## Tools and Resources
251
+
252
+ - **Compustat / WRDS**: Financial data including R&D expenditure
253
+ - **Web of Science / Scopus**: Bibliometric data for publication analysis
254
+ - **PatentsView**: Patent data with inventor and assignee disambiguation
255
+ - **VOSviewer**: Bibliometric network visualization
256
+ - **Gephi**: Network analysis and visualization
257
+ - **Bass forecasting tools**: R diffusion package, Python implementations
@@ -0,0 +1,258 @@
1
+ ---
2
+ name: operations-research-guide
3
+ description: "Optimization and operations research methods for business and logistics"
4
+ metadata:
5
+ openclaw:
6
+ emoji: "gear"
7
+ category: "domains"
8
+ subcategory: "business"
9
+ keywords: ["optimization", "operations-research", "linear-programming", "scheduling", "supply-chain", "simulation"]
10
+ source: "wentor"
11
+ ---
12
+
13
+ # Operations Research Guide
14
+
15
+ A skill for applying operations research (OR) methods to business, logistics, and resource allocation problems. Covers linear programming, integer programming, scheduling, network optimization, simulation, and decision analysis using Python optimization libraries.
16
+
17
+ ## Linear Programming
18
+
19
+ ### Problem Formulation and Solving
20
+
21
+ ```python
22
+ from scipy.optimize import linprog
23
+ import numpy as np
24
+
25
+ def solve_production_planning():
26
+ """
27
+ Example: A factory produces two products (A and B).
28
+ Product A: profit $40, uses 2h labor + 1kg material
29
+ Product B: profit $30, uses 1h labor + 2kg material
30
+ Constraints: 100h labor available, 80kg material available
31
+ Maximize total profit.
32
+ """
33
+ # linprog minimizes, so negate for maximization
34
+ c = [-40, -30] # objective coefficients (negated)
35
+
36
+ # Inequality constraints: A_ub @ x <= b_ub
37
+ A_ub = [
38
+ [2, 1], # labor constraint
39
+ [1, 2], # material constraint
40
+ ]
41
+ b_ub = [100, 80]
42
+
43
+ # Non-negativity bounds
44
+ bounds = [(0, None), (0, None)]
45
+
46
+ result = linprog(c, A_ub=A_ub, b_ub=b_ub, bounds=bounds, method="highs")
47
+
48
+ return {
49
+ "product_A": result.x[0],
50
+ "product_B": result.x[1],
51
+ "max_profit": -result.fun,
52
+ "status": "optimal" if result.success else "infeasible",
53
+ }
54
+ ```
55
+
56
+ ### Using PuLP for Readable Models
57
+
58
+ ```python
59
+ from pulp import LpProblem, LpMaximize, LpVariable, lpSum, value
60
+
61
+ def workforce_scheduling():
62
+ """
63
+ Workforce scheduling: minimize staffing cost while meeting
64
+ demand for each day of the week. Workers work 5 consecutive days.
65
+ """
66
+ days = ["Mon", "Tue", "Wed", "Thu", "Fri", "Sat", "Sun"]
67
+ demand = [17, 13, 15, 19, 14, 16, 11]
68
+ cost_per_worker = 1 # uniform cost
69
+
70
+ prob = LpProblem("workforce_scheduling", LpMaximize)
71
+
72
+ # x[i] = number of workers starting on day i
73
+ x = {i: LpVariable(f"start_{days[i]}", lowBound=0, cat="Integer")
74
+ for i in range(7)}
75
+
76
+ # Minimize total workers
77
+ prob += -lpSum(x[i] for i in range(7))
78
+
79
+ # Each day, workers starting on days [d-4, d-3, ..., d] are available
80
+ for d in range(7):
81
+ workers_available = lpSum(x[(d - j) % 7] for j in range(5))
82
+ prob += workers_available >= demand[d], f"demand_{days[d]}"
83
+
84
+ prob.solve()
85
+
86
+ return {
87
+ "status": prob.status,
88
+ "schedule": {days[i]: int(value(x[i])) for i in range(7)},
89
+ "total_workers": int(sum(value(x[i]) for i in range(7))),
90
+ }
91
+ ```
92
+
93
+ ## Integer and Mixed-Integer Programming
94
+
95
+ ### Vehicle Routing Problem
96
+
97
+ ```python
98
+ from itertools import combinations
99
+
100
+ def solve_tsp_mtz(distances: np.ndarray) -> dict:
101
+ """
102
+ Solve the Traveling Salesman Problem using Miller-Tucker-Zemlin formulation.
103
+ distances: n x n distance matrix
104
+ Returns optimal tour and total distance.
105
+ """
106
+ from pulp import LpProblem, LpMinimize, LpVariable, LpBinary, lpSum, value
107
+
108
+ n = len(distances)
109
+ prob = LpProblem("TSP", LpMinimize)
110
+
111
+ # Binary variables: x[i][j] = 1 if edge (i,j) in tour
112
+ x = {(i, j): LpVariable(f"x_{i}_{j}", cat=LpBinary)
113
+ for i in range(n) for j in range(n) if i != j}
114
+
115
+ # Subtour elimination variables
116
+ u = {i: LpVariable(f"u_{i}", lowBound=1, upBound=n - 1)
117
+ for i in range(1, n)}
118
+
119
+ # Objective: minimize total distance
120
+ prob += lpSum(distances[i][j] * x[i, j] for i, j in x)
121
+
122
+ # Each city visited exactly once
123
+ for i in range(n):
124
+ prob += lpSum(x[i, j] for j in range(n) if j != i) == 1
125
+ prob += lpSum(x[j, i] for j in range(n) if j != i) == 1
126
+
127
+ # MTZ subtour elimination
128
+ for i in range(1, n):
129
+ for j in range(1, n):
130
+ if i != j:
131
+ prob += u[i] - u[j] + (n - 1) * x[i, j] <= n - 2
132
+
133
+ prob.solve()
134
+
135
+ # Extract tour
136
+ tour = [0]
137
+ current = 0
138
+ for _ in range(n - 1):
139
+ for j in range(n):
140
+ if j != current and (current, j) in x and value(x[current, j]) > 0.5:
141
+ tour.append(j)
142
+ current = j
143
+ break
144
+
145
+ return {
146
+ "tour": tour,
147
+ "total_distance": value(prob.objective),
148
+ }
149
+ ```
150
+
151
+ ## Queuing Theory
152
+
153
+ ### M/M/c Queue Analysis
154
+
155
+ ```python
156
+ from math import factorial, exp
157
+
158
+ def mmc_queue(arrival_rate: float, service_rate: float,
159
+ n_servers: int) -> dict:
160
+ """
161
+ Analyze an M/M/c queue (Poisson arrivals, exponential service, c servers).
162
+ arrival_rate: lambda (customers per unit time)
163
+ service_rate: mu (customers served per unit time per server)
164
+ n_servers: c (number of parallel servers)
165
+ """
166
+ rho = arrival_rate / (n_servers * service_rate)
167
+
168
+ if rho >= 1:
169
+ return {"stable": False, "utilization": rho}
170
+
171
+ # Erlang C formula: probability of waiting
172
+ a = arrival_rate / service_rate
173
+ sum_terms = sum(a ** k / factorial(k) for k in range(n_servers))
174
+ erlang_c = (a ** n_servers / factorial(n_servers)) / (
175
+ (a ** n_servers / factorial(n_servers)) + (1 - rho) * sum_terms
176
+ )
177
+
178
+ # Performance metrics
179
+ Lq = erlang_c * rho / (1 - rho) # avg queue length
180
+ Wq = Lq / arrival_rate # avg wait time
181
+ W = Wq + 1 / service_rate # avg time in system
182
+ L = arrival_rate * W # avg number in system
183
+
184
+ return {
185
+ "stable": True,
186
+ "utilization": round(rho, 4),
187
+ "prob_wait": round(erlang_c, 4),
188
+ "avg_queue_length": round(Lq, 4),
189
+ "avg_wait_time": round(Wq, 4),
190
+ "avg_system_time": round(W, 4),
191
+ "avg_in_system": round(L, 4),
192
+ }
193
+ ```
194
+
195
+ ## Simulation Methods
196
+
197
+ ### Discrete-Event Simulation
198
+
199
+ ```python
200
+ import simpy
201
+ import random
202
+
203
+ def simulate_service_center(n_servers: int, arrival_rate: float,
204
+ service_rate: float, sim_time: float = 480):
205
+ """
206
+ Discrete-event simulation of a service center using SimPy.
207
+ sim_time: simulation duration in minutes (default 8-hour day).
208
+ """
209
+ wait_times = []
210
+
211
+ def customer(env, server):
212
+ arrival_time = env.now
213
+ with server.request() as req:
214
+ yield req
215
+ wait = env.now - arrival_time
216
+ wait_times.append(wait)
217
+ yield env.timeout(random.expovariate(service_rate))
218
+
219
+ def customer_generator(env, server):
220
+ customer_id = 0
221
+ while True:
222
+ yield env.timeout(random.expovariate(arrival_rate))
223
+ customer_id += 1
224
+ env.process(customer(env, server))
225
+
226
+ env = simpy.Environment()
227
+ server = simpy.Resource(env, capacity=n_servers)
228
+ env.process(customer_generator(env, server))
229
+ env.run(until=sim_time)
230
+
231
+ return {
232
+ "customers_served": len(wait_times),
233
+ "avg_wait": np.mean(wait_times) if wait_times else 0,
234
+ "max_wait": max(wait_times) if wait_times else 0,
235
+ "pct_waited": sum(1 for w in wait_times if w > 0) / len(wait_times) * 100,
236
+ }
237
+ ```
238
+
239
+ ## Decision Analysis
240
+
241
+ ### Multi-Criteria Decision Making
242
+
243
+ | Method | Description | Best For |
244
+ |--------|-------------|----------|
245
+ | AHP (Analytic Hierarchy Process) | Pairwise comparison matrix | Structured group decisions |
246
+ | TOPSIS | Distance to ideal/anti-ideal solution | Ranking alternatives |
247
+ | Weighted scoring | Simple weighted sum | Quick comparisons |
248
+ | Decision trees | Sequential decision under uncertainty | Multi-stage problems |
249
+
250
+ ## Tools and Libraries
251
+
252
+ - **PuLP**: Python LP/MIP modeling with multiple solver backends
253
+ - **OR-Tools (Google)**: Constraint programming, routing, scheduling
254
+ - **Gurobi / CPLEX**: Commercial high-performance MIP solvers (free academic licenses)
255
+ - **SimPy**: Python discrete-event simulation framework
256
+ - **SciPy optimize**: Linear programming, nonlinear optimization
257
+ - **Pyomo**: Algebraic modeling language for optimization in Python
258
+ - **AMPL**: Commercial algebraic modeling language
@@ -0,0 +1,84 @@
1
+ ---
2
+ name: xpert-bi-guide
3
+ description: "AI business intelligence agent with NL-to-SQL and dashboards"
4
+ metadata:
5
+ openclaw:
6
+ emoji: "📊"
7
+ category: "domains"
8
+ subcategory: "business"
9
+ keywords: ["business intelligence", "NL-to-SQL", "dashboard", "data analysis", "BI agent", "analytics"]
10
+ source: "https://github.com/xpert-ai/xpert"
11
+ ---
12
+
13
+ # Xpert BI Agent Guide
14
+
15
+ ## Overview
16
+
17
+ Xpert is an AI-powered business intelligence agent that converts natural language questions into SQL queries, generates interactive dashboards, and provides data-driven insights. Connects to databases (PostgreSQL, MySQL, BigQuery) and produces visualizations with explanations. Useful for researchers analyzing institutional data and business analytics.
18
+
19
+ ## Features
20
+
21
+ ```markdown
22
+ ### Core Capabilities
23
+ - **NL-to-SQL**: Convert questions to SQL queries
24
+ - **Auto-visualization**: Choose appropriate chart types
25
+ - **Dashboard generation**: Multi-chart interactive dashboards
26
+ - **Insight extraction**: Statistical findings from data
27
+ - **Report generation**: Narrative reports with charts
28
+
29
+ ### Supported Databases
30
+ - PostgreSQL, MySQL, SQLite
31
+ - BigQuery, Snowflake, Redshift
32
+ - CSV/Excel files (auto-loaded to SQLite)
33
+ ```
34
+
35
+ ## Usage
36
+
37
+ ```python
38
+ from xpert import XpertBI
39
+
40
+ bi = XpertBI(
41
+ database_url="postgresql://user:pass@localhost/research_db",
42
+ llm_provider="anthropic",
43
+ )
44
+
45
+ # Natural language query
46
+ result = bi.ask(
47
+ "What is the publication trend by department over "
48
+ "the last 5 years?"
49
+ )
50
+
51
+ print(result.sql) # Generated SQL query
52
+ print(result.data) # Query results as DataFrame
53
+ result.chart.save("pub_trend.png") # Auto-generated chart
54
+ print(result.insight) # "Publications increased 23% overall..."
55
+ ```
56
+
57
+ ## Dashboard Generation
58
+
59
+ ```python
60
+ # Generate multi-chart dashboard
61
+ dashboard = bi.create_dashboard(
62
+ title="Research Output Analysis",
63
+ questions=[
64
+ "Publications per year by department",
65
+ "Top 10 authors by citation count",
66
+ "Funding amount vs publication output correlation",
67
+ "Journal distribution of publications",
68
+ ],
69
+ )
70
+
71
+ dashboard.save("research_dashboard.html")
72
+ ```
73
+
74
+ ## Use Cases
75
+
76
+ 1. **Research analytics**: Analyze publication and citation data
77
+ 2. **Institutional reporting**: Department-level research metrics
78
+ 3. **Grant analysis**: Funding patterns and outcomes
79
+ 4. **Data exploration**: Quick BI on research databases
80
+ 5. **Teaching**: Demonstrate data analysis concepts
81
+
82
+ ## References
83
+
84
+ - [Xpert GitHub](https://github.com/xpert-ai/xpert)
@@ -0,0 +1,89 @@
1
+ ---
2
+ name: cactus-cheminformatics-guide
3
+ description: "PNNL cheminformatics LLM agent for molecular analysis"
4
+ metadata:
5
+ openclaw:
6
+ emoji: "🌵"
7
+ category: "domains"
8
+ subcategory: "chemistry"
9
+ keywords: ["CACTUS", "cheminformatics", "PNNL", "molecular analysis", "LLM chemistry", "chemical agent"]
10
+ source: "https://github.com/pnnl/cactus"
11
+ ---
12
+
13
+ # CACTUS Cheminformatics Agent Guide
14
+
15
+ ## Overview
16
+
17
+ CACTUS is a cheminformatics LLM agent developed at Pacific Northwest National Laboratory (PNNL) that provides AI-assisted molecular analysis, property prediction, and chemical reasoning. It wraps RDKit, molecular databases, and ML models behind a conversational interface, enabling researchers to query molecular properties, perform similarity searches, and run cheminformatics workflows using natural language.
18
+
19
+ ## Usage
20
+
21
+ ```python
22
+ from cactus import ChemAgent
23
+
24
+ agent = ChemAgent(llm_provider="anthropic")
25
+
26
+ # Natural language chemistry queries
27
+ result = agent.ask(
28
+ "What is the molecular weight and LogP of aspirin? "
29
+ "Is it drug-like by Lipinski's rules?"
30
+ )
31
+ print(result.answer)
32
+ # Aspirin (CC(=O)Oc1ccccc1C(=O)O):
33
+ # MW: 180.16, LogP: 1.24
34
+ # Lipinski: PASS (MW<500, LogP<5, HBD=1≤5, HBA=4≤10)
35
+
36
+ # Molecular property calculation
37
+ props = agent.calculate_properties(
38
+ smiles="CC(=O)Oc1ccccc1C(=O)O",
39
+ properties=["mw", "logp", "tpsa", "hbd", "hba", "rotatable"],
40
+ )
41
+ print(props)
42
+ ```
43
+
44
+ ## Similarity Search
45
+
46
+ ```python
47
+ # Find similar molecules
48
+ similar = agent.similarity_search(
49
+ query_smiles="CC(=O)Oc1ccccc1C(=O)O", # Aspirin
50
+ database="chembl",
51
+ threshold=0.7, # Tanimoto similarity
52
+ max_results=10,
53
+ )
54
+
55
+ for mol in similar:
56
+ print(f"{mol.name}: {mol.smiles} "
57
+ f"(similarity: {mol.tanimoto:.3f})")
58
+ ```
59
+
60
+ ## Substructure Analysis
61
+
62
+ ```python
63
+ # Substructure search
64
+ matches = agent.substructure_search(
65
+ pattern="c1ccccc1C(=O)O", # Benzoic acid motif
66
+ database="drugbank",
67
+ max_results=20,
68
+ )
69
+
70
+ # Functional group identification
71
+ groups = agent.identify_functional_groups(
72
+ smiles="CC(=O)Oc1ccccc1C(=O)O"
73
+ )
74
+ # ["ester", "carboxylic_acid", "aromatic_ring"]
75
+ ```
76
+
77
+ ## Use Cases
78
+
79
+ 1. **Molecular analysis**: Property calculation via natural language
80
+ 2. **Drug screening**: Lipinski/Veber rule checking
81
+ 3. **Similarity search**: Find analogs in chemical databases
82
+ 4. **Structure analysis**: Substructure and functional group ID
83
+ 5. **Chemical education**: Interactive chemistry exploration
84
+
85
+ ## References
86
+
87
+ - [CACTUS GitHub](https://github.com/pnnl/cactus)
88
+ - [RDKit](https://www.rdkit.org/)
89
+ - [PNNL](https://www.pnnl.gov/)