tooluniverse 1.0.6__py3-none-any.whl → 1.0.8__py3-none-any.whl

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  1. tooluniverse/__init__.py +56 -10
  2. tooluniverse/admetai_tool.py +8 -4
  3. tooluniverse/agentic_tool.py +40 -4
  4. tooluniverse/arxiv_tool.py +2 -6
  5. tooluniverse/base_tool.py +210 -25
  6. tooluniverse/biogrid_tool.py +118 -0
  7. tooluniverse/biorxiv_tool.py +35 -16
  8. tooluniverse/build_optimizer.py +87 -0
  9. tooluniverse/cache/__init__.py +3 -0
  10. tooluniverse/cache/memory_cache.py +99 -0
  11. tooluniverse/cache/result_cache_manager.py +235 -0
  12. tooluniverse/cache/sqlite_backend.py +257 -0
  13. tooluniverse/cellosaurus_tool.py +1332 -0
  14. tooluniverse/clinvar_tool.py +90 -0
  15. tooluniverse/compose_scripts/enhanced_multi_agent_literature_search.py +310 -0
  16. tooluniverse/compose_scripts/multi_agent_literature_search.py +794 -0
  17. tooluniverse/compose_scripts/tool_graph_generation.py +68 -35
  18. tooluniverse/compose_scripts/tool_metadata_generator.py +205 -105
  19. tooluniverse/compose_tool.py +93 -8
  20. tooluniverse/core_tool.py +46 -44
  21. tooluniverse/crossref_tool.py +89 -4
  22. tooluniverse/custom_tool.py +28 -0
  23. tooluniverse/data/agentic_tools.json +1271 -1179
  24. tooluniverse/data/alphafold_tools.json +356 -105
  25. tooluniverse/data/arxiv_tools.json +85 -81
  26. tooluniverse/data/biorxiv_tools.json +69 -64
  27. tooluniverse/data/cellosaurus_tools.json +260 -0
  28. tooluniverse/data/chembl_tools.json +27 -12
  29. tooluniverse/data/clinicaltrials_gov_tools.json +377 -302
  30. tooluniverse/data/compose_tools.json +123 -16
  31. tooluniverse/data/core_tools.json +104 -99
  32. tooluniverse/data/crossref_tools.json +131 -63
  33. tooluniverse/data/dailymed_tools.json +17 -3
  34. tooluniverse/data/dataset_tools.json +1031 -588
  35. tooluniverse/data/dblp_tools.json +135 -64
  36. tooluniverse/data/disease_target_score_tools.json +20 -10
  37. tooluniverse/data/doaj_tools.json +131 -87
  38. tooluniverse/data/drug_discovery_agents.json +292 -0
  39. tooluniverse/data/embedding_tools.json +362 -299
  40. tooluniverse/data/enrichr_tools.json +34 -27
  41. tooluniverse/data/europe_pmc_tools.json +107 -16
  42. tooluniverse/data/fatcat_tools.json +71 -66
  43. tooluniverse/data/fda_drug_adverse_event_tools.json +1061 -445
  44. tooluniverse/data/fda_drug_labeling_tools.json +6858 -6901
  45. tooluniverse/data/finder_tools.json +32 -37
  46. tooluniverse/data/gene_ontology_tools.json +19 -7
  47. tooluniverse/data/genomics_tools.json +174 -0
  48. tooluniverse/data/geo_tools.json +86 -0
  49. tooluniverse/data/gwas_tools.json +1720 -959
  50. tooluniverse/data/hal_tools.json +69 -64
  51. tooluniverse/data/hpa_tools.json +53 -14
  52. tooluniverse/data/humanbase_tools.json +51 -43
  53. tooluniverse/data/idmap_tools.json +76 -70
  54. tooluniverse/data/literature_search_tools.json +306 -0
  55. tooluniverse/data/markitdown_tools.json +51 -0
  56. tooluniverse/data/mcp_client_tools_example.json +122 -107
  57. tooluniverse/data/medlineplus_tools.json +50 -10
  58. tooluniverse/data/medrxiv_tools.json +69 -64
  59. tooluniverse/data/molecule_2d_tools.json +134 -0
  60. tooluniverse/data/molecule_3d_tools.json +164 -0
  61. tooluniverse/data/monarch_tools.json +112 -110
  62. tooluniverse/data/odphp_tools.json +389 -119
  63. tooluniverse/data/openaire_tools.json +89 -79
  64. tooluniverse/data/openalex_tools.json +96 -31
  65. tooluniverse/data/opentarget_tools.json +1457 -1372
  66. tooluniverse/data/osf_preprints_tools.json +77 -73
  67. tooluniverse/data/packages/bioinformatics_core_tools.json +40 -10
  68. tooluniverse/data/packages/cheminformatics_tools.json +20 -5
  69. tooluniverse/data/packages/genomics_tools.json +36 -9
  70. tooluniverse/data/packages/machine_learning_tools.json +36 -9
  71. tooluniverse/data/packages/scientific_computing_tools.json +20 -5
  72. tooluniverse/data/packages/single_cell_tools.json +20 -5
  73. tooluniverse/data/packages/structural_biology_tools.json +16 -4
  74. tooluniverse/data/packages/visualization_tools.json +20 -5
  75. tooluniverse/data/pmc_tools.json +108 -103
  76. tooluniverse/data/ppi_tools.json +139 -0
  77. tooluniverse/data/protein_structure_3d_tools.json +138 -0
  78. tooluniverse/data/pubchem_tools.json +37 -12
  79. tooluniverse/data/pubmed_tools.json +124 -58
  80. tooluniverse/data/pubtator_tools.json +68 -60
  81. tooluniverse/data/rcsb_pdb_tools.json +1532 -1221
  82. tooluniverse/data/semantic_scholar_tools.json +54 -22
  83. tooluniverse/data/special_tools.json +8 -6
  84. tooluniverse/data/tool_composition_tools.json +112 -82
  85. tooluniverse/data/unified_guideline_tools.json +909 -0
  86. tooluniverse/data/url_fetch_tools.json +102 -82
  87. tooluniverse/data/uspto_tools.json +49 -30
  88. tooluniverse/data/wikidata_sparql_tools.json +42 -39
  89. tooluniverse/data/xml_tools.json +3274 -3113
  90. tooluniverse/data/zenodo_tools.json +83 -76
  91. tooluniverse/dblp_tool.py +76 -6
  92. tooluniverse/dbsnp_tool.py +71 -0
  93. tooluniverse/default_config.py +19 -0
  94. tooluniverse/doaj_tool.py +76 -17
  95. tooluniverse/doctor.py +48 -0
  96. tooluniverse/ensembl_tool.py +61 -0
  97. tooluniverse/europe_pmc_tool.py +132 -17
  98. tooluniverse/exceptions.py +170 -0
  99. tooluniverse/execute_function.py +930 -387
  100. tooluniverse/fatcat_tool.py +0 -1
  101. tooluniverse/generate_tools.py +481 -0
  102. tooluniverse/genomics_gene_search_tool.py +56 -0
  103. tooluniverse/geo_tool.py +116 -0
  104. tooluniverse/gnomad_tool.py +63 -0
  105. tooluniverse/hal_tool.py +1 -1
  106. tooluniverse/llm_clients.py +101 -124
  107. tooluniverse/markitdown_tool.py +159 -0
  108. tooluniverse/mcp_client_tool.py +10 -5
  109. tooluniverse/mcp_tool_registry.py +4 -1
  110. tooluniverse/medrxiv_tool.py +32 -13
  111. tooluniverse/memory_manager.py +166 -0
  112. tooluniverse/molecule_2d_tool.py +274 -0
  113. tooluniverse/molecule_3d_tool.py +441 -0
  114. tooluniverse/odphp_tool.py +49 -14
  115. tooluniverse/openaire_tool.py +5 -20
  116. tooluniverse/openalex_tool.py +34 -0
  117. tooluniverse/osf_preprints_tool.py +1 -1
  118. tooluniverse/pmc_tool.py +54 -56
  119. tooluniverse/protein_structure_3d_tool.py +295 -0
  120. tooluniverse/pubmed_tool.py +69 -6
  121. tooluniverse/remote/boltz/boltz_mcp_server.py +3 -1
  122. tooluniverse/remote/uspto_downloader/uspto_downloader_mcp_server.py +3 -1
  123. tooluniverse/semantic_scholar_tool.py +40 -10
  124. tooluniverse/smcp.py +149 -213
  125. tooluniverse/smcp_server.py +97 -55
  126. tooluniverse/string_tool.py +112 -0
  127. tooluniverse/tool_registry.py +35 -3
  128. tooluniverse/tools/ADMETAI_predict_BBB_penetrance.py +46 -0
  129. tooluniverse/tools/ADMETAI_predict_CYP_interactions.py +46 -0
  130. tooluniverse/tools/ADMETAI_predict_bioavailability.py +46 -0
  131. tooluniverse/tools/ADMETAI_predict_clearance_distribution.py +49 -0
  132. tooluniverse/tools/ADMETAI_predict_nuclear_receptor_activity.py +49 -0
  133. tooluniverse/tools/ADMETAI_predict_physicochemical_properties.py +49 -0
  134. tooluniverse/tools/ADMETAI_predict_solubility_lipophilicity_hydration.py +49 -0
  135. tooluniverse/tools/ADMETAI_predict_stress_response.py +46 -0
  136. tooluniverse/tools/ADMETAI_predict_toxicity.py +46 -0
  137. tooluniverse/tools/ADMETAnalyzerAgent.py +59 -0
  138. tooluniverse/tools/AdvancedCodeQualityAnalyzer.py +63 -0
  139. tooluniverse/tools/AdverseEventICDMapper.py +46 -0
  140. tooluniverse/tools/AdverseEventPredictionQuestionGenerator.py +52 -0
  141. tooluniverse/tools/AdverseEventPredictionQuestionGeneratorWithContext.py +59 -0
  142. tooluniverse/tools/ArXiv_search_papers.py +63 -0
  143. tooluniverse/tools/ArgumentDescriptionOptimizer.py +55 -0
  144. tooluniverse/tools/BioRxiv_search_preprints.py +52 -0
  145. tooluniverse/tools/BiomarkerDiscoveryWorkflow.py +55 -0
  146. tooluniverse/tools/CMA_Guidelines_Search.py +52 -0
  147. tooluniverse/tools/CORE_search_papers.py +67 -0
  148. tooluniverse/tools/CallAgent.py +46 -0
  149. tooluniverse/tools/ChEMBL_search_similar_molecules.py +59 -0
  150. tooluniverse/tools/ClinVar_search_variants.py +52 -0
  151. tooluniverse/tools/ClinicalTrialDesignAgent.py +63 -0
  152. tooluniverse/tools/CodeOptimizer.py +55 -0
  153. tooluniverse/tools/CodeQualityAnalyzer.py +71 -0
  154. tooluniverse/tools/CompoundDiscoveryAgent.py +59 -0
  155. tooluniverse/tools/ComprehensiveDrugDiscoveryPipeline.py +49 -0
  156. tooluniverse/tools/Crossref_search_works.py +55 -0
  157. tooluniverse/tools/DBLP_search_publications.py +52 -0
  158. tooluniverse/tools/DOAJ_search_articles.py +55 -0
  159. tooluniverse/tools/DailyMed_get_spl_by_setid.py +52 -0
  160. tooluniverse/tools/DailyMed_search_spls.py +79 -0
  161. tooluniverse/tools/DataAnalysisValidityReviewer.py +49 -0
  162. tooluniverse/tools/DescriptionAnalyzer.py +55 -0
  163. tooluniverse/tools/DescriptionQualityEvaluator.py +59 -0
  164. tooluniverse/tools/DiseaseAnalyzerAgent.py +52 -0
  165. tooluniverse/tools/DomainExpertValidator.py +63 -0
  166. tooluniverse/tools/DrugInteractionAnalyzerAgent.py +52 -0
  167. tooluniverse/tools/DrugOptimizationAgent.py +63 -0
  168. tooluniverse/tools/DrugSafetyAnalyzer.py +59 -0
  169. tooluniverse/tools/Ensembl_lookup_gene_by_symbol.py +52 -0
  170. tooluniverse/tools/EthicalComplianceReviewer.py +49 -0
  171. tooluniverse/tools/EuropePMC_Guidelines_Search.py +52 -0
  172. tooluniverse/tools/EuropePMC_search_articles.py +52 -0
  173. tooluniverse/tools/ExperimentalDesignScorer.py +55 -0
  174. tooluniverse/tools/FAERS_count_additive_administration_routes.py +52 -0
  175. tooluniverse/tools/FAERS_count_additive_adverse_reactions.py +71 -0
  176. tooluniverse/tools/FAERS_count_additive_event_reports_by_country.py +63 -0
  177. tooluniverse/tools/FAERS_count_additive_reaction_outcomes.py +63 -0
  178. tooluniverse/tools/FAERS_count_additive_reports_by_reporter_country.py +63 -0
  179. tooluniverse/tools/FAERS_count_additive_seriousness_classification.py +63 -0
  180. tooluniverse/tools/FAERS_count_country_by_drug_event.py +63 -0
  181. tooluniverse/tools/FAERS_count_death_related_by_drug.py +49 -0
  182. tooluniverse/tools/FAERS_count_drug_routes_by_event.py +52 -0
  183. tooluniverse/tools/FAERS_count_drugs_by_drug_event.py +63 -0
  184. tooluniverse/tools/FAERS_count_outcomes_by_drug_event.py +63 -0
  185. tooluniverse/tools/FAERS_count_patient_age_distribution.py +49 -0
  186. tooluniverse/tools/FAERS_count_reactions_by_drug_event.py +71 -0
  187. tooluniverse/tools/FAERS_count_reportercountry_by_drug_event.py +63 -0
  188. tooluniverse/tools/FAERS_count_seriousness_by_drug_event.py +63 -0
  189. tooluniverse/tools/FDA_get_abuse_dependence_info_by_drug_name.py +55 -0
  190. tooluniverse/tools/FDA_get_abuse_info_by_drug_name.py +55 -0
  191. tooluniverse/tools/FDA_get_accessories_info_by_drug_name.py +55 -0
  192. tooluniverse/tools/FDA_get_active_ingredient_info_by_drug_name.py +55 -0
  193. tooluniverse/tools/FDA_get_adverse_reactions_by_drug_name.py +55 -0
  194. tooluniverse/tools/FDA_get_alarms_by_drug_name.py +55 -0
  195. tooluniverse/tools/FDA_get_animal_pharmacology_info_by_drug_name.py +55 -0
  196. tooluniverse/tools/FDA_get_assembly_installation_info_by_drug_name.py +55 -0
  197. tooluniverse/tools/FDA_get_boxed_warning_info_by_drug_name.py +55 -0
  198. tooluniverse/tools/FDA_get_brand_name_generic_name.py +52 -0
  199. tooluniverse/tools/FDA_get_calibration_instructions_by_drug_name.py +55 -0
  200. tooluniverse/tools/FDA_get_carcinogenic_mutagenic_fertility_by_drug_name.py +55 -0
  201. tooluniverse/tools/FDA_get_child_safety_info_by_drug_name.py +55 -0
  202. tooluniverse/tools/FDA_get_clinical_pharmacology_by_drug_name.py +55 -0
  203. tooluniverse/tools/FDA_get_clinical_studies_info_by_drug_name.py +55 -0
  204. tooluniverse/tools/FDA_get_contact_for_questions_info_by_drug_name.py +55 -0
  205. tooluniverse/tools/FDA_get_contraindications_by_drug_name.py +55 -0
  206. tooluniverse/tools/FDA_get_controlled_substance_DEA_schedule_info_by_drug_name.py +55 -0
  207. tooluniverse/tools/FDA_get_dear_health_care_provider_letter_info_by_drug_name.py +55 -0
  208. tooluniverse/tools/FDA_get_dependence_info_by_drug_name.py +55 -0
  209. tooluniverse/tools/FDA_get_disposal_info_by_drug_name.py +55 -0
  210. tooluniverse/tools/FDA_get_do_not_use_info_by_drug_name.py +55 -0
  211. tooluniverse/tools/FDA_get_document_id_by_drug_name.py +55 -0
  212. tooluniverse/tools/FDA_get_dosage_and_storage_information_by_drug_name.py +55 -0
  213. tooluniverse/tools/FDA_get_dosage_forms_and_strengths_by_drug_name.py +55 -0
  214. tooluniverse/tools/FDA_get_drug_generic_name.py +46 -0
  215. tooluniverse/tools/FDA_get_drug_interactions_by_drug_name.py +55 -0
  216. tooluniverse/tools/FDA_get_drug_name_by_SPL_ID.py +55 -0
  217. tooluniverse/tools/FDA_get_drug_name_by_adverse_reaction.py +59 -0
  218. tooluniverse/tools/FDA_get_drug_name_by_calibration_instructions.py +59 -0
  219. tooluniverse/tools/FDA_get_drug_name_by_dependence_info.py +59 -0
  220. tooluniverse/tools/FDA_get_drug_name_by_document_id.py +55 -0
  221. tooluniverse/tools/FDA_get_drug_name_by_dosage_info.py +55 -0
  222. tooluniverse/tools/FDA_get_drug_name_by_environmental_warning.py +59 -0
  223. tooluniverse/tools/FDA_get_drug_name_by_inactive_ingredient.py +59 -0
  224. tooluniverse/tools/FDA_get_drug_name_by_info_on_conditions_for_doctor_consultation.py +55 -0
  225. tooluniverse/tools/FDA_get_drug_name_by_labor_and_delivery_info.py +59 -0
  226. tooluniverse/tools/FDA_get_drug_name_by_microbiology.py +59 -0
  227. tooluniverse/tools/FDA_get_drug_name_by_other_safety_info.py +55 -0
  228. tooluniverse/tools/FDA_get_drug_name_by_pharmacodynamics.py +59 -0
  229. tooluniverse/tools/FDA_get_drug_name_by_pharmacogenomics.py +59 -0
  230. tooluniverse/tools/FDA_get_drug_name_by_precautions.py +55 -0
  231. tooluniverse/tools/FDA_get_drug_name_by_pregnancy_or_breastfeeding_info.py +59 -0
  232. tooluniverse/tools/FDA_get_drug_name_by_principal_display_panel.py +59 -0
  233. tooluniverse/tools/FDA_get_drug_name_by_reference.py +55 -0
  234. tooluniverse/tools/FDA_get_drug_name_by_set_id.py +55 -0
  235. tooluniverse/tools/FDA_get_drug_name_by_stop_use_info.py +55 -0
  236. tooluniverse/tools/FDA_get_drug_name_by_storage_and_handling_info.py +55 -0
  237. tooluniverse/tools/FDA_get_drug_name_by_warnings.py +55 -0
  238. tooluniverse/tools/FDA_get_drug_name_from_patient_package_insert.py +59 -0
  239. tooluniverse/tools/FDA_get_drug_names_by_abuse_dependence_info.py +55 -0
  240. tooluniverse/tools/FDA_get_drug_names_by_abuse_info.py +63 -0
  241. tooluniverse/tools/FDA_get_drug_names_by_accessories.py +63 -0
  242. tooluniverse/tools/FDA_get_drug_names_by_active_ingredient.py +63 -0
  243. tooluniverse/tools/FDA_get_drug_names_by_alarm.py +63 -0
  244. tooluniverse/tools/FDA_get_drug_names_by_animal_pharmacology_info.py +63 -0
  245. tooluniverse/tools/FDA_get_drug_names_by_application_number_NDC_number.py +59 -0
  246. tooluniverse/tools/FDA_get_drug_names_by_assembly_installation_info.py +63 -0
  247. tooluniverse/tools/FDA_get_drug_names_by_boxed_warning.py +63 -0
  248. tooluniverse/tools/FDA_get_drug_names_by_child_safety_info.py +63 -0
  249. tooluniverse/tools/FDA_get_drug_names_by_clinical_pharmacology.py +63 -0
  250. tooluniverse/tools/FDA_get_drug_names_by_clinical_studies.py +63 -0
  251. tooluniverse/tools/FDA_get_drug_names_by_consulting_doctor_pharmacist_info.py +63 -0
  252. tooluniverse/tools/FDA_get_drug_names_by_contraindications.py +63 -0
  253. tooluniverse/tools/FDA_get_drug_names_by_controlled_substance_DEA_schedule.py +63 -0
  254. tooluniverse/tools/FDA_get_drug_names_by_dear_health_care_provider_letter_info.py +63 -0
  255. tooluniverse/tools/FDA_get_drug_names_by_disposal_info.py +63 -0
  256. tooluniverse/tools/FDA_get_drug_names_by_dosage_forms_and_strengths_info.py +63 -0
  257. tooluniverse/tools/FDA_get_drug_names_by_drug_interactions.py +63 -0
  258. tooluniverse/tools/FDA_get_drug_names_by_effective_time.py +63 -0
  259. tooluniverse/tools/FDA_get_drug_names_by_food_safety_warnings.py +63 -0
  260. tooluniverse/tools/FDA_get_drug_names_by_general_precautions.py +63 -0
  261. tooluniverse/tools/FDA_get_drug_names_by_geriatric_use.py +63 -0
  262. tooluniverse/tools/FDA_get_drug_names_by_health_claim.py +63 -0
  263. tooluniverse/tools/FDA_get_drug_names_by_indication.py +55 -0
  264. tooluniverse/tools/FDA_get_drug_names_by_info_for_nursing_mothers.py +63 -0
  265. tooluniverse/tools/FDA_get_drug_names_by_information_for_owners_or_caregivers.py +63 -0
  266. tooluniverse/tools/FDA_get_drug_names_by_ingredient.py +63 -0
  267. tooluniverse/tools/FDA_get_drug_names_by_instructions_for_use.py +63 -0
  268. tooluniverse/tools/FDA_get_drug_names_by_lab_test_interference.py +63 -0
  269. tooluniverse/tools/FDA_get_drug_names_by_lab_tests.py +63 -0
  270. tooluniverse/tools/FDA_get_drug_names_by_mechanism_of_action.py +63 -0
  271. tooluniverse/tools/FDA_get_drug_names_by_medication_guide.py +63 -0
  272. tooluniverse/tools/FDA_get_drug_names_by_nonclinical_toxicology_info.py +63 -0
  273. tooluniverse/tools/FDA_get_drug_names_by_nonteratogenic_effects.py +63 -0
  274. tooluniverse/tools/FDA_get_drug_names_by_overdosage_info.py +63 -0
  275. tooluniverse/tools/FDA_get_drug_names_by_pediatric_use.py +63 -0
  276. tooluniverse/tools/FDA_get_drug_names_by_pharmacokinetics.py +63 -0
  277. tooluniverse/tools/FDA_get_drug_names_by_population_use.py +63 -0
  278. tooluniverse/tools/FDA_get_drug_names_by_pregnancy_effects_info.py +63 -0
  279. tooluniverse/tools/FDA_get_drug_names_by_residue_warning.py +63 -0
  280. tooluniverse/tools/FDA_get_drug_names_by_risk.py +63 -0
  281. tooluniverse/tools/FDA_get_drug_names_by_route.py +63 -0
  282. tooluniverse/tools/FDA_get_drug_names_by_safe_handling_warning.py +63 -0
  283. tooluniverse/tools/FDA_get_drug_names_by_safety_summary.py +63 -0
  284. tooluniverse/tools/FDA_get_drug_names_by_spl_indexing_data_elements.py +63 -0
  285. tooluniverse/tools/FDA_get_drug_names_by_teratogenic_effects.py +63 -0
  286. tooluniverse/tools/FDA_get_drug_names_by_user_safety_warning.py +63 -0
  287. tooluniverse/tools/FDA_get_drug_names_by_warnings_and_cautions.py +63 -0
  288. tooluniverse/tools/FDA_get_drugs_by_carcinogenic_mutagenic_fertility.py +63 -0
  289. tooluniverse/tools/FDA_get_effective_time_by_drug_name.py +55 -0
  290. tooluniverse/tools/FDA_get_environmental_warning_by_drug_name.py +55 -0
  291. tooluniverse/tools/FDA_get_general_precautions_by_drug_name.py +55 -0
  292. tooluniverse/tools/FDA_get_geriatric_use_info_by_drug_name.py +55 -0
  293. tooluniverse/tools/FDA_get_health_claims_by_drug_name.py +55 -0
  294. tooluniverse/tools/FDA_get_inactive_ingredient_info_by_drug_name.py +55 -0
  295. tooluniverse/tools/FDA_get_indications_by_drug_name.py +55 -0
  296. tooluniverse/tools/FDA_get_info_for_nursing_mothers_by_drug_name.py +55 -0
  297. tooluniverse/tools/FDA_get_info_for_patients_by_drug_name.py +55 -0
  298. tooluniverse/tools/FDA_get_info_on_conditions_for_doctor_consultation_by_drug_name.py +55 -0
  299. tooluniverse/tools/FDA_get_info_on_consulting_doctor_pharmacist_by_drug_name.py +55 -0
  300. tooluniverse/tools/FDA_get_information_for_owners_or_caregivers_by_drug_name.py +55 -0
  301. tooluniverse/tools/FDA_get_ingredients_by_drug_name.py +55 -0
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  634. tooluniverse/tools/get_hmmlearn_info.py +46 -0
  635. tooluniverse/tools/get_holoviews_info.py +44 -0
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  644. tooluniverse/tools/get_joint_associated_diseases_by_HPO_ID_list.py +55 -0
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  669. tooluniverse/tools/get_numpy_info.py +46 -0
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  682. tooluniverse/tools/get_pillow_info.py +44 -0
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  689. tooluniverse/tools/get_polymer_entity_ids_by_pdb_id.py +46 -0
  690. tooluniverse/tools/get_polymer_entity_type_by_entity_id.py +49 -0
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  727. tooluniverse/tools/get_requests_info.py +49 -0
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  770. tooluniverse/tools/get_xgboost_info.py +44 -0
  771. tooluniverse/tools/get_zarr_info.py +44 -0
  772. tooluniverse/tools/gnomAD_query_variant.py +52 -0
  773. tooluniverse/tools/gwas_get_association_by_id.py +49 -0
  774. tooluniverse/tools/gwas_get_associations_for_snp.py +67 -0
  775. tooluniverse/tools/gwas_get_associations_for_study.py +55 -0
  776. tooluniverse/tools/gwas_get_associations_for_trait.py +55 -0
  777. tooluniverse/tools/gwas_get_snp_by_id.py +46 -0
  778. tooluniverse/tools/gwas_get_snps_for_gene.py +55 -0
  779. tooluniverse/tools/gwas_get_studies_for_trait.py +75 -0
  780. tooluniverse/tools/gwas_get_study_by_id.py +46 -0
  781. tooluniverse/tools/gwas_get_variants_for_trait.py +55 -0
  782. tooluniverse/tools/gwas_search_associations.py +75 -0
  783. tooluniverse/tools/gwas_search_snps.py +63 -0
  784. tooluniverse/tools/gwas_search_studies.py +75 -0
  785. tooluniverse/tools/humanbase_ppi_analysis.py +67 -0
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  789. tooluniverse/tools/mesh_get_subjects_by_subject_scope_or_definition.py +63 -0
  790. tooluniverse/tools/odphp_itemlist.py +49 -0
  791. tooluniverse/tools/odphp_myhealthfinder.py +67 -0
  792. tooluniverse/tools/odphp_outlink_fetch.py +59 -0
  793. tooluniverse/tools/odphp_topicsearch.py +67 -0
  794. tooluniverse/tools/openalex_literature_search.py +67 -0
  795. tooluniverse/tools/reactome_disease_target_score.py +52 -0
  796. tooluniverse/tools/search_clinical_trials.py +67 -0
  797. tooluniverse/tools/visualize_molecule_2d.py +83 -0
  798. tooluniverse/tools/visualize_molecule_3d.py +91 -0
  799. tooluniverse/tools/visualize_protein_structure_3d.py +79 -0
  800. tooluniverse/ucsc_tool.py +60 -0
  801. tooluniverse/unified_guideline_tools.py +2328 -0
  802. tooluniverse/unpaywall_tool.py +0 -1
  803. tooluniverse/utils.py +122 -6
  804. tooluniverse/visualization_tool.py +897 -0
  805. tooluniverse/wikidata_sparql_tool.py +1 -2
  806. tooluniverse/zenodo_tool.py +3 -4
  807. {tooluniverse-1.0.6.dist-info → tooluniverse-1.0.8.dist-info}/METADATA +19 -4
  808. tooluniverse-1.0.8.dist-info/RECORD +891 -0
  809. {tooluniverse-1.0.6.dist-info → tooluniverse-1.0.8.dist-info}/entry_points.txt +3 -0
  810. tooluniverse/test/list_azure_openai_models.py +0 -210
  811. tooluniverse/test/mcp_server_test.py +0 -0
  812. tooluniverse/test/test_admetai_tool.py +0 -370
  813. tooluniverse/test/test_agentic_tool.py +0 -129
  814. tooluniverse/test/test_agentic_tool_azure_models.py +0 -91
  815. tooluniverse/test/test_alphafold_tool.py +0 -108
  816. tooluniverse/test/test_api_key_validation_min.py +0 -64
  817. tooluniverse/test/test_chem_tool.py +0 -37
  818. tooluniverse/test/test_claude_sdk.py +0 -93
  819. tooluniverse/test/test_compose_lieraturereview.py +0 -63
  820. tooluniverse/test/test_compose_tool.py +0 -448
  821. tooluniverse/test/test_dailymed.py +0 -69
  822. tooluniverse/test/test_dataset_tool.py +0 -200
  823. tooluniverse/test/test_disease_target_score.py +0 -56
  824. tooluniverse/test/test_drugbank_filter_examples.py +0 -179
  825. tooluniverse/test/test_efo.py +0 -31
  826. tooluniverse/test/test_enrichr_tool.py +0 -21
  827. tooluniverse/test/test_europe_pmc_tool.py +0 -20
  828. tooluniverse/test/test_fda_adv.py +0 -95
  829. tooluniverse/test/test_fda_drug_labeling.py +0 -91
  830. tooluniverse/test/test_gene_ontology_tools.py +0 -66
  831. tooluniverse/test/test_global_fallback.py +0 -288
  832. tooluniverse/test/test_gwas_tool.py +0 -139
  833. tooluniverse/test/test_hooks_direct.py +0 -219
  834. tooluniverse/test/test_hpa.py +0 -625
  835. tooluniverse/test/test_humanbase_tool.py +0 -20
  836. tooluniverse/test/test_idmap_tools.py +0 -61
  837. tooluniverse/test/test_list_built_in_tools.py +0 -33
  838. tooluniverse/test/test_mcp_server.py +0 -211
  839. tooluniverse/test/test_mcp_tool.py +0 -247
  840. tooluniverse/test/test_medlineplus.py +0 -220
  841. tooluniverse/test/test_odphp_tool.py +0 -166
  842. tooluniverse/test/test_openalex_tool.py +0 -32
  843. tooluniverse/test/test_openrouter_client.py +0 -288
  844. tooluniverse/test/test_opentargets.py +0 -28
  845. tooluniverse/test/test_pubchem_tool.py +0 -116
  846. tooluniverse/test/test_pubtator_tool.py +0 -37
  847. tooluniverse/test/test_rcsb_pdb_tool.py +0 -86
  848. tooluniverse/test/test_reactome.py +0 -54
  849. tooluniverse/test/test_semantic_scholar_tool.py +0 -24
  850. tooluniverse/test/test_software_tools.py +0 -147
  851. tooluniverse/test/test_stdio_hooks.py +0 -285
  852. tooluniverse/test/test_tool_description_optimizer.py +0 -49
  853. tooluniverse/test/test_tool_finder.py +0 -26
  854. tooluniverse/test/test_tool_finder_llm.py +0 -252
  855. tooluniverse/test/test_tools_find.py +0 -195
  856. tooluniverse/test/test_uniprot_tools.py +0 -74
  857. tooluniverse/test/test_uspto_tool.py +0 -72
  858. tooluniverse/test/test_xml_tool.py +0 -113
  859. tooluniverse-1.0.6.dist-info/RECORD +0 -230
  860. {tooluniverse-1.0.6.dist-info → tooluniverse-1.0.8.dist-info}/WHEEL +0 -0
  861. {tooluniverse-1.0.6.dist-info → tooluniverse-1.0.8.dist-info}/licenses/LICENSE +0 -0
  862. {tooluniverse-1.0.6.dist-info → tooluniverse-1.0.8.dist-info}/top_level.txt +0 -0
@@ -1,1332 +1,1643 @@
1
1
  [
2
- {
3
- "name": "get_protein_metadata_by_pdb_id",
4
- "description": "Retrieve basic protein structure metadata, including structure title, experimental method, resolution, and initial release date.",
5
- "label": [
6
- "Protein",
7
- "Metadata",
8
- "Structure",
9
- "RCSB",
10
- "entries"
11
- ],
12
- "type": "RCSBTool",
13
- "input_type": "entries",
14
- "parameter": {
15
- "type": "object",
16
- "properties": {
17
- "pdb_id": {
2
+ {
3
+ "name": "get_protein_metadata_by_pdb_id",
4
+ "description": "Retrieve basic protein structure metadata, including structure title, experimental method, resolution, and initial release date.",
5
+ "label": [
6
+ "Protein",
7
+ "Metadata",
8
+ "Structure",
9
+ "RCSB",
10
+ "entries"
11
+ ],
12
+ "type": "RCSBTool",
13
+ "input_type": "entries",
14
+ "parameter": {
15
+ "type": "object",
16
+ "properties": {
17
+ "pdb_id": {
18
+ "type": "string",
19
+ "description": "4-character RCSB PDB ID of the protein"
20
+ }
21
+ },
22
+ "required": [
23
+ "pdb_id"
24
+ ]
25
+ },
26
+ "fields": {
27
+ "search_fields": {
28
+ "pdb_id": [
29
+ "rcsb_id"
30
+ ]
31
+ },
32
+ "return_fields": [
33
+ "struct.title",
34
+ "exptl.method",
35
+ "rcsb_entry_info.resolution_combined",
36
+ "rcsb_accession_info.initial_release_date"
37
+ ]
38
+ },
39
+ "return_schema": {
40
+ "type": "object",
41
+ "properties": {
42
+ "data": {
43
+ "type": "object",
44
+ "properties": {
45
+ "entries": {
46
+ "type": "array",
47
+ "items": {
48
+ "type": "object",
49
+ "properties": {
50
+ "rcsb_id": {
18
51
  "type": "string",
19
- "description": "4-character RCSB PDB ID of the protein",
20
- "required": true
21
- }
22
- }
23
- },
24
- "fields": {
25
- "search_fields": {
26
- "pdb_id": ["rcsb_id"]
27
- },
28
- "return_fields": [
29
- "struct.title",
30
- "exptl.method",
31
- "rcsb_entry_info.resolution_combined",
32
- "rcsb_accession_info.initial_release_date"
33
- ]
34
- },
35
- "return_schema": {
36
- "type": "object",
37
- "properties": {
38
- "data": {
52
+ "description": "4-character PDB ID"
53
+ },
54
+ "struct": {
39
55
  "type": "object",
40
56
  "properties": {
41
- "entries": {
42
- "type": "array",
43
- "items": {
44
- "type": "object",
45
- "properties": {
46
- "rcsb_id": {
47
- "type": "string",
48
- "description": "4-character PDB ID"
49
- },
50
- "struct": {
51
- "type": "object",
52
- "properties": {
53
- "title": {
54
- "type": "string",
55
- "description": "Biomolecular structure title"
56
- }
57
- }
58
- },
59
- "exptl": {
60
- "type": "array",
61
- "items": {
62
- "type": "object",
63
- "properties": {
64
- "method": {
65
- "type": "string",
66
- "description": "Experimental method used to obtain structure"
67
- }
68
- }
69
- }
70
- },
71
- "rcsb_entry_info": {
72
- "type": "object",
73
- "properties": {
74
- "resolution_combined": {
75
- "type": "array",
76
- "items": {
77
- "type": "number"
78
- },
79
- "description": "Combined resolution values"
80
- }
81
- }
82
- },
83
- "rcsb_accession_info": {
84
- "type": "object",
85
- "properties": {
86
- "initial_release_date": {
87
- "type": "string",
88
- "description": "Initial release date in ISO format"
89
- }
90
- }
91
- }
92
- }
93
- }
57
+ "title": {
58
+ "type": "string",
59
+ "description": "Biomolecular structure title"
60
+ }
61
+ }
62
+ },
63
+ "exptl": {
64
+ "type": "array",
65
+ "items": {
66
+ "type": "object",
67
+ "properties": {
68
+ "method": {
69
+ "type": "string",
70
+ "description": "Experimental method used to obtain structure"
94
71
  }
72
+ }
73
+ }
74
+ },
75
+ "rcsb_entry_info": {
76
+ "type": "object",
77
+ "properties": {
78
+ "resolution_combined": {
79
+ "type": "array",
80
+ "items": {
81
+ "type": "number"
82
+ },
83
+ "description": "Combined resolution values"
84
+ }
85
+ }
86
+ },
87
+ "rcsb_accession_info": {
88
+ "type": "object",
89
+ "properties": {
90
+ "initial_release_date": {
91
+ "type": "string",
92
+ "description": "Initial release date in ISO format"
93
+ }
95
94
  }
95
+ }
96
96
  }
97
+ }
97
98
  }
99
+ }
100
+ }
101
+ }
102
+ }
103
+ },
104
+ {
105
+ "name": "get_polymer_entity_ids_by_pdb_id",
106
+ "description": "List polymer entity IDs for a given PDB ID. Useful for building further queries on individual polymer entities.",
107
+ "label": [
108
+ "Protein",
109
+ "Polymer",
110
+ "Entity",
111
+ "Chain",
112
+ "RCSB"
113
+ ],
114
+ "type": "RCSBTool",
115
+ "input_type": "entry",
116
+ "parameter": {
117
+ "type": "object",
118
+ "properties": {
119
+ "pdb_id": {
120
+ "type": "string",
121
+ "description": "4-character RCSB PDB ID of the protein"
98
122
  }
123
+ },
124
+ "required": [
125
+ "pdb_id"
126
+ ]
99
127
  },
100
- {
101
- "name": "get_polymer_entity_ids_by_pdb_id",
102
- "description": "List polymer entity IDs for a given PDB ID. Useful for building further queries on individual polymer entities.",
103
- "label": ["Protein", "Polymer", "Entity", "Chain", "RCSB"],
104
- "type": "RCSBTool",
105
- "input_type": "entry",
106
- "parameter": {
107
- "type": "object",
108
- "properties": {
109
- "pdb_id": {
128
+ "fields": {
129
+ "search_fields": {
130
+ "pdb_id": [
131
+ "rcsb_id"
132
+ ]
133
+ },
134
+ "return_fields": [
135
+ "rcsb_entry_container_identifiers.polymer_entity_ids"
136
+ ]
137
+ },
138
+ "return_schema": {
139
+ "type": "object",
140
+ "properties": {
141
+ "data": {
142
+ "type": "object",
143
+ "properties": {
144
+ "entries": {
145
+ "type": "array",
146
+ "items": {
147
+ "type": "object",
148
+ "properties": {
149
+ "rcsb_id": {
110
150
  "type": "string",
111
- "description": "4-character RCSB PDB ID of the protein",
112
- "required": true
113
- }
114
- }
115
- },
116
- "fields": {
117
- "search_fields": {
118
- "pdb_id": ["rcsb_id"]
119
- },
120
- "return_fields": [
121
- "rcsb_entry_container_identifiers.polymer_entity_ids"
122
- ]
123
- },
124
- "return_schema": {
125
- "type": "object",
126
- "properties": {
127
- "data": {
151
+ "description": "4-character PDB ID"
152
+ },
153
+ "rcsb_entry_container_identifiers": {
128
154
  "type": "object",
129
155
  "properties": {
130
- "entries": {
131
- "type": "array",
132
- "items": {
133
- "type": "object",
134
- "properties": {
135
- "rcsb_id": {
136
- "type": "string",
137
- "description": "4-character PDB ID"
138
- },
139
- "rcsb_entry_container_identifiers": {
140
- "type": "object",
141
- "properties": {
142
- "polymer_entity_ids": {
143
- "type": "array",
144
- "items": {
145
- "type": "string"
146
- },
147
- "description": "List of polymer entity IDs"
148
- }
149
- }
150
- }
151
- }
152
- }
153
- }
156
+ "polymer_entity_ids": {
157
+ "type": "array",
158
+ "items": {
159
+ "type": "string"
160
+ },
161
+ "description": "List of polymer entity IDs"
162
+ }
154
163
  }
164
+ }
155
165
  }
166
+ }
156
167
  }
168
+ }
169
+ }
170
+ }
171
+ }
172
+ },
173
+ {
174
+ "name": "get_polymer_entity_type_by_entity_id",
175
+ "description": "Get the polymer entity type (e.g., Protein, DNA) using the polymer entity ID.",
176
+ "label": [
177
+ "Polymer",
178
+ "Entity",
179
+ "Type",
180
+ "RCSB",
181
+ "polymer_entity"
182
+ ],
183
+ "input_type": "polymer_entity",
184
+ "type": "RCSBTool",
185
+ "parameter": {
186
+ "type": "object",
187
+ "properties": {
188
+ "entity_id": {
189
+ "type": "string",
190
+ "description": "Polymer entity ID like '1A8M_1'"
157
191
  }
192
+ },
193
+ "required": [
194
+ "entity_id"
195
+ ]
196
+ },
197
+ "fields": {
198
+ "search_fields": {
199
+ "entity_id": [
200
+ "entity_id"
201
+ ]
202
+ },
203
+ "return_fields": [
204
+ "rcsb_polymer_entity.pdbx_description",
205
+ "entity_poly.rcsb_entity_polymer_type"
206
+ ]
158
207
  },
159
- {
160
- "name": "get_polymer_entity_type_by_entity_id",
161
- "description": "Get the polymer entity type (e.g., Protein, DNA) using the polymer entity ID.",
162
- "label": ["Polymer", "Entity", "Type", "RCSB", "polymer_entity"],
163
- "input_type": "polymer_entity",
164
- "type": "RCSBTool",
165
- "parameter": {
166
- "type": "object",
167
- "properties": {
168
- "entity_id": {
208
+ "return_schema": {
209
+ "type": "object",
210
+ "properties": {
211
+ "data": {
212
+ "type": "object",
213
+ "properties": {
214
+ "polymer_entities": {
215
+ "type": "array",
216
+ "items": {
217
+ "type": "object",
218
+ "description": "List of polymer entities",
219
+ "properties": {
220
+ "rcsb_id": {
169
221
  "type": "string",
170
- "description": "Polymer entity ID like '1A8M_1'",
171
- "required": true
172
- }
173
- }
174
- },
175
- "fields": {
176
- "search_fields": {
177
- "entity_id": ["entity_id"]
178
- },
179
- "return_fields": [
180
- "rcsb_polymer_entity.pdbx_description",
181
- "entity_poly.rcsb_entity_polymer_type"
182
- ]
183
- },
184
- "return_schema": {
185
- "type": "object",
186
- "properties": {
187
- "data": {
222
+ "description": "Polymer entity ID"
223
+ },
224
+ "rcsb_polymer_entity": {
188
225
  "type": "object",
189
226
  "properties": {
190
- "polymer_entities": {
191
- "type": "array",
192
- "items": {
193
- "type": "object",
194
- "description": "List of polymer entities",
195
- "properties": {
196
- "rcsb_id": {
197
- "type": "string",
198
- "description": "Polymer entity ID"
199
- },
200
- "rcsb_polymer_entity": {
201
- "type": "object",
202
- "properties": {
203
- "pdbx_description": {
204
- "type": "string",
205
- "description": "Description of the polymer entity"
206
- }
207
- }
208
- },
209
- "entity_poly": {
210
- "type": "object",
211
- "properties": {
212
- "rcsb_entity_polymer_type": {
213
- "type": "string",
214
- "description": "Type of polymer entity (e.g., Protein, DNA, RNA)"
215
- }
216
- }
217
- }
218
- }
219
- }
220
- }
227
+ "pdbx_description": {
228
+ "type": "string",
229
+ "description": "Description of the polymer entity"
230
+ }
231
+ }
232
+ },
233
+ "entity_poly": {
234
+ "type": "object",
235
+ "properties": {
236
+ "rcsb_entity_polymer_type": {
237
+ "type": "string",
238
+ "description": "Type of polymer entity (e.g., Protein, DNA, RNA)"
239
+ }
221
240
  }
241
+ }
222
242
  }
243
+ }
223
244
  }
245
+ }
224
246
  }
247
+ }
248
+ }
249
+ },
250
+ {
251
+ "name": "get_source_organism_by_pdb_id",
252
+ "description": "Retrieve the scientific name of the source organism for a given PDB structure.",
253
+ "label": [
254
+ "Organism",
255
+ "Source",
256
+ "Taxonomy",
257
+ "RCSB",
258
+ "Metadata"
259
+ ],
260
+ "type": "RCSBTool",
261
+ "input_type": "entry",
262
+ "parameter": {
263
+ "type": "object",
264
+ "properties": {
265
+ "pdb_id": {
266
+ "type": "string",
267
+ "description": "4-character RCSB PDB ID of the structure"
268
+ }
269
+ },
270
+ "required": [
271
+ "pdb_id"
272
+ ]
273
+ },
274
+ "fields": {
275
+ "search_fields": {
276
+ "pdb_id": [
277
+ "rcsb_id"
278
+ ]
279
+ },
280
+ "return_fields": [
281
+ "polymer_entities.rcsb_entity_source_organism.ncbi_scientific_name"
282
+ ]
225
283
  },
226
- {
227
- "name": "get_source_organism_by_pdb_id",
228
- "description": "Retrieve the scientific name of the source organism for a given PDB structure.",
229
- "label": [
230
- "Organism",
231
- "Source",
232
- "Taxonomy",
233
- "RCSB",
234
- "Metadata"
235
- ],
236
- "type": "RCSBTool",
237
- "input_type": "entry",
238
- "parameter": {
239
- "type": "object",
240
- "properties": {
241
- "pdb_id": {
284
+ "return_schema": {
285
+ "type": "object",
286
+ "properties": {
287
+ "data": {
288
+ "type": "object",
289
+ "properties": {
290
+ "entries": {
291
+ "type": "array",
292
+ "items": {
293
+ "type": "object",
294
+ "properties": {
295
+ "rcsb_id": {
242
296
  "type": "string",
243
- "description": "4-character RCSB PDB ID of the structure",
244
- "required": true
245
- }
246
- }
247
- },
248
- "fields": {
249
- "search_fields": {
250
- "pdb_id": ["rcsb_id"]
251
- },
252
- "return_fields": [
253
- "polymer_entities.rcsb_entity_source_organism.ncbi_scientific_name"
254
- ]
255
- },
256
- "return_schema": {
257
- "type": "object",
258
- "properties": {
259
- "data": {
260
- "type": "object",
261
- "properties": {
262
- "entries": {
263
- "type": "array",
264
- "items": {
265
- "type": "object",
266
- "properties": {
267
- "rcsb_id": {
268
- "type": "string",
269
- "description": "4-character PDB ID"
270
- },
271
- "polymer_entities": {
272
- "type": "array",
273
- "items": {
274
- "type": "object",
275
- "properties": {
276
- "rcsb_entity_source_organism": {
277
- "type": "array",
278
- "items": {
279
- "type": "object",
280
- "properties": {
281
- "ncbi_scientific_name": {
282
- "type": "string",
283
- "description": "Scientific name of the source organism"
284
- }
285
- }
286
- }
287
- }
288
- }
289
- }
290
- }
291
- }
297
+ "description": "4-character PDB ID"
298
+ },
299
+ "polymer_entities": {
300
+ "type": "array",
301
+ "items": {
302
+ "type": "object",
303
+ "properties": {
304
+ "rcsb_entity_source_organism": {
305
+ "type": "array",
306
+ "items": {
307
+ "type": "object",
308
+ "properties": {
309
+ "ncbi_scientific_name": {
310
+ "type": "string",
311
+ "description": "Scientific name of the source organism"
312
+ }
292
313
  }
314
+ }
293
315
  }
316
+ }
294
317
  }
318
+ }
295
319
  }
320
+ }
296
321
  }
322
+ }
323
+ }
324
+ }
325
+ }
326
+ },
327
+ {
328
+ "name": "get_citation_info_by_pdb_id",
329
+ "description": "Retrieve citation information (authors, journal, year) for a given PDB structure.",
330
+ "label": [
331
+ "Citation",
332
+ "Publication",
333
+ "RCSB",
334
+ "Metadata"
335
+ ],
336
+ "type": "RCSBTool",
337
+ "input_type": "entry",
338
+ "parameter": {
339
+ "type": "object",
340
+ "properties": {
341
+ "pdb_id": {
342
+ "type": "string",
343
+ "description": "4-character RCSB PDB ID"
297
344
  }
345
+ },
346
+ "required": [
347
+ "pdb_id"
348
+ ]
298
349
  },
299
- {
300
- "name": "get_citation_info_by_pdb_id",
301
- "description": "Retrieve citation information (authors, journal, year) for a given PDB structure.",
302
- "label": [
303
- "Citation",
304
- "Publication",
305
- "RCSB",
306
- "Metadata"
307
- ],
308
- "type": "RCSBTool",
309
- "input_type": "entry",
310
- "parameter": {
311
- "type": "object",
312
- "properties": {
313
- "pdb_id": {
314
- "type": "string",
315
- "description": "4-character RCSB PDB ID",
316
- "required": true
317
- }
318
- }
319
- },
320
- "fields": {
321
- "search_fields": {
322
- "pdb_id": ["rcsb_id"]
323
- },
324
- "return_fields": [
325
- "rcsb_primary_citation.rcsb_authors",
326
- "rcsb_primary_citation.title",
327
- "rcsb_primary_citation.rcsb_journal_abbrev",
328
- "rcsb_primary_citation.year",
329
- "rcsb_primary_citation.pdbx_database_id_DOI",
330
- "rcsb_primary_citation.rcsb_ORCID_identifiers",
331
- "pubmed.rcsb_pubmed_abstract_text",
332
- "pubmed.rcsb_pubmed_mesh_descriptors_lineage.id",
333
- "pubmed.rcsb_pubmed_mesh_descriptors_lineage.name"
334
- ]
350
+ "fields": {
351
+ "search_fields": {
352
+ "pdb_id": [
353
+ "rcsb_id"
354
+ ]
355
+ },
356
+ "return_fields": [
357
+ "rcsb_primary_citation.rcsb_authors",
358
+ "rcsb_primary_citation.title",
359
+ "rcsb_primary_citation.rcsb_journal_abbrev",
360
+ "rcsb_primary_citation.year",
361
+ "rcsb_primary_citation.pdbx_database_id_DOI",
362
+ "rcsb_primary_citation.rcsb_ORCID_identifiers",
363
+ "pubmed.rcsb_pubmed_abstract_text",
364
+ "pubmed.rcsb_pubmed_mesh_descriptors_lineage.id",
365
+ "pubmed.rcsb_pubmed_mesh_descriptors_lineage.name"
366
+ ]
367
+ }
368
+ },
369
+ {
370
+ "name": "get_sequence_lengths_by_pdb_id",
371
+ "description": "Retrieve the sequence lengths of polymer entities for a given PDB structure.",
372
+ "label": [
373
+ "Sequence",
374
+ "Length",
375
+ "Polymer",
376
+ "RCSB",
377
+ "Metadata"
378
+ ],
379
+ "type": "RCSBTool",
380
+ "input_type": "entry",
381
+ "parameter": {
382
+ "type": "object",
383
+ "properties": {
384
+ "pdb_id": {
385
+ "type": "string",
386
+ "description": "4-character RCSB PDB ID"
335
387
  }
388
+ },
389
+ "required": [
390
+ "pdb_id"
391
+ ]
336
392
  },
337
- {
338
- "name": "get_sequence_lengths_by_pdb_id",
339
- "description": "Retrieve the sequence lengths of polymer entities for a given PDB structure.",
340
- "label": [
341
- "Sequence",
342
- "Length",
343
- "Polymer",
344
- "RCSB",
345
- "Metadata"
346
- ],
347
- "type": "RCSBTool",
348
- "input_type": "entry",
349
- "parameter": {
350
- "type": "object",
351
- "properties": {
352
- "pdb_id": {
353
- "type": "string",
354
- "description": "4-character RCSB PDB ID",
355
- "required": true
356
- }
357
- }
358
- },
359
- "fields": {
360
- "search_fields": {
361
- "pdb_id": ["rcsb_id"]
362
- },
363
- "return_fields": [
364
- "entity_poly.rcsb_sample_sequence_length"
365
- ]
393
+ "fields": {
394
+ "search_fields": {
395
+ "pdb_id": [
396
+ "rcsb_id"
397
+ ]
398
+ },
399
+ "return_fields": [
400
+ "entity_poly.rcsb_sample_sequence_length"
401
+ ]
402
+ }
403
+ },
404
+ {
405
+ "name": "get_sequence_by_pdb_id",
406
+ "description": "Retrieve amino acid or nucleotide sequence of polymer entities for a given PDB structure.",
407
+ "label": [
408
+ "Sequence",
409
+ "Polymer",
410
+ "Amino Acid",
411
+ "Nucleotide",
412
+ "RCSB"
413
+ ],
414
+ "type": "RCSBTool",
415
+ "input_type": "entry",
416
+ "parameter": {
417
+ "type": "object",
418
+ "properties": {
419
+ "pdb_id": {
420
+ "type": "string",
421
+ "description": "4-character RCSB PDB ID"
366
422
  }
423
+ },
424
+ "required": [
425
+ "pdb_id"
426
+ ]
427
+ },
428
+ "fields": {
429
+ "search_fields": {
430
+ "pdb_id": [
431
+ "rcsb_id"
432
+ ]
433
+ },
434
+ "return_fields": [
435
+ "polymer_entities.entity_poly.pdbx_seq_one_letter_code_can"
436
+ ]
367
437
  },
368
- {
369
- "name": "get_sequence_by_pdb_id",
370
- "description": "Retrieve amino acid or nucleotide sequence of polymer entities for a given PDB structure.",
371
- "label": [
372
- "Sequence",
373
- "Polymer",
374
- "Amino Acid",
375
- "Nucleotide",
376
- "RCSB"
377
- ],
378
- "type": "RCSBTool",
379
- "input_type": "entry",
380
- "parameter": {
381
- "type": "object",
382
- "properties": {
383
- "pdb_id": {
438
+ "return_schema": {
439
+ "type": "object",
440
+ "properties": {
441
+ "data": {
442
+ "type": "object",
443
+ "properties": {
444
+ "entries": {
445
+ "type": "array",
446
+ "items": {
447
+ "type": "object",
448
+ "properties": {
449
+ "rcsb_id": {
384
450
  "type": "string",
385
- "description": "4-character RCSB PDB ID",
386
- "required": true
387
- }
388
- }
389
- },
390
- "fields": {
391
- "search_fields": {
392
- "pdb_id": ["rcsb_id"]
393
- },
394
- "return_fields": [
395
- "polymer_entities.entity_poly.pdbx_seq_one_letter_code_can"
396
- ]
397
- },
398
- "return_schema": {
399
- "type": "object",
400
- "properties": {
401
- "data": {
402
- "type": "object",
403
- "properties": {
404
- "entries": {
405
- "type": "array",
406
- "items": {
407
- "type": "object",
408
- "properties": {
409
- "rcsb_id": {
410
- "type": "string",
411
- "description": "4-character PDB ID"
412
- },
413
- "polymer_entities": {
414
- "type": "array",
415
- "items": {
416
- "type": "object",
417
- "properties": {
418
- "entity_poly": {
419
- "type": "object",
420
- "properties": {
421
- "pdbx_seq_one_letter_code_can": {
422
- "type": "string",
423
- "description": "Polymer (amino acid or nucleotide) sequence in one-letter code"
424
- }
425
- }
426
- }
427
- }
428
- }
429
- }
430
- }
451
+ "description": "4-character PDB ID"
452
+ },
453
+ "polymer_entities": {
454
+ "type": "array",
455
+ "items": {
456
+ "type": "object",
457
+ "properties": {
458
+ "entity_poly": {
459
+ "type": "object",
460
+ "properties": {
461
+ "pdbx_seq_one_letter_code_can": {
462
+ "type": "string",
463
+ "description": "Polymer (amino acid or nucleotide) sequence in one-letter code"
431
464
  }
465
+ }
432
466
  }
467
+ }
433
468
  }
469
+ }
434
470
  }
471
+ }
435
472
  }
473
+ }
436
474
  }
437
- },
438
- {
439
- "name": "get_mutation_annotations_by_pdb_id",
440
- "description": "Retrieve mutation annotations for a given PDB structure.",
441
- "label": [
442
- "Mutation",
443
- "Annotation",
444
- "RCSB"
445
- ],
446
- "type": "RCSBTool",
447
- "input_type": "entry",
448
- "parameter": {
449
- "type": "object",
450
- "properties": {
451
- "pdb_id": {
452
- "type": "string",
453
- "description": "4-character RCSB PDB ID",
454
- "required": true
455
- }
456
- }
457
- },
458
- "fields": {
459
- "search_fields": {
460
- "pdb_id": ["rcsb_id"]
461
- },
462
- "return_fields": [
463
- "entity_poly.rcsb_mutation_count",
464
- "rcsb_polymer_entity.pdbx_mutation"
465
- ]
475
+ }
476
+ }
477
+ },
478
+ {
479
+ "name": "get_mutation_annotations_by_pdb_id",
480
+ "description": "Retrieve mutation annotations for a given PDB structure.",
481
+ "label": [
482
+ "Mutation",
483
+ "Annotation",
484
+ "RCSB"
485
+ ],
486
+ "type": "RCSBTool",
487
+ "input_type": "entry",
488
+ "parameter": {
489
+ "type": "object",
490
+ "properties": {
491
+ "pdb_id": {
492
+ "type": "string",
493
+ "description": "4-character RCSB PDB ID"
466
494
  }
495
+ },
496
+ "required": [
497
+ "pdb_id"
498
+ ]
467
499
  },
468
- {
469
- "name": "get_em_3d_fitting_and_reconstruction_details",
470
- "description": "Retrieve EM 3D fitting model details and associated 3D reconstruction info for a given PDB entry.",
471
- "label": [
472
- "EM",
473
- "3D Fitting",
474
- "Reconstruction",
475
- "Cryo-EM",
476
- "PDB"
477
- ],
478
- "type": "RCSBTool",
479
- "input_type": "entry",
480
- "parameter": {
481
- "type": "object",
482
- "properties": {
483
- "pdb_id": {
484
- "type": "string",
485
- "description": "4-character RCSB PDB ID",
486
- "required": true
487
- }
488
- }
489
- },
490
- "fields": {
491
- "search_fields": {
492
- "pdb_id": ["em_3d_fitting_list.pdb_entry_id"]
493
- },
494
- "return_fields": [
495
- "em_3d_fitting_list.id",
496
- "em_3d_fitting_list.pdb_chain_id",
497
- "em_3d_fitting_list.pdb_chain_residue_range",
498
- "em_3d_fitting_list.details",
499
- "em_3d_reconstruction.id",
500
- "em_3d_reconstruction.algorithm",
501
- "em_3d_reconstruction.method",
502
- "em_3d_reconstruction.details",
503
- "em_3d_reconstruction.nominal_pixel_size",
504
- "em_3d_reconstruction.actual_pixel_size",
505
- "em_3d_reconstruction.resolution",
506
- "em_3d_reconstruction.resolution_method",
507
- "em_3d_reconstruction.symmetry_type",
508
- "em_3d_reconstruction.num_particles",
509
- "em_3d_reconstruction.num_class_averages",
510
- "em_3d_reconstruction.refinement_type",
511
- "em_3d_reconstruction.magnification_calibration"
512
- ]
500
+ "fields": {
501
+ "search_fields": {
502
+ "pdb_id": [
503
+ "rcsb_id"
504
+ ]
505
+ },
506
+ "return_fields": [
507
+ "entity_poly.rcsb_mutation_count",
508
+ "rcsb_polymer_entity.pdbx_mutation"
509
+ ]
510
+ }
511
+ },
512
+ {
513
+ "name": "get_em_3d_fitting_and_reconstruction_details",
514
+ "description": "Retrieve EM 3D fitting model details and associated 3D reconstruction info for a given PDB entry.",
515
+ "label": [
516
+ "EM",
517
+ "3D Fitting",
518
+ "Reconstruction",
519
+ "Cryo-EM",
520
+ "PDB"
521
+ ],
522
+ "type": "RCSBTool",
523
+ "input_type": "entry",
524
+ "parameter": {
525
+ "type": "object",
526
+ "properties": {
527
+ "pdb_id": {
528
+ "type": "string",
529
+ "description": "4-character RCSB PDB ID"
513
530
  }
531
+ },
532
+ "required": [
533
+ "pdb_id"
534
+ ]
514
535
  },
515
- {
516
- "name": "get_assembly_summary",
517
- "description": "Get key assembly composition and symmetry summary for an assembly associated with a PDB entry.",
518
- "label": ["Assembly", "Symmetry", "Summary"],
519
- "type": "RCSBTool",
520
- "input_type": "assembly",
521
- "parameter": {
522
- "type": "object",
523
- "properties": {
524
- "assembly_id": {
525
- "type": "string",
526
- "description": "Assembly ID in format 'PDBID-assemblyNumber' (e.g., '1A8M-1')",
527
- "required": true
528
- }
529
- }
530
- },
531
- "fields": {
532
- "search_fields": {
533
- "assembly_id": ["assembly_id"]
534
- },
535
- "return_fields": [
536
- "rcsb_id",
537
- "rcsb_assembly_info.polymer_entity_instance_count_protein",
538
- "rcsb_assembly_info.polymer_entity_instance_count_DNA",
539
- "rcsb_assembly_info.polymer_entity_instance_count_RNA",
540
- "rcsb_assembly_info.num_homomeric_interface_entities",
541
- "rcsb_assembly_info.num_heteromeric_interface_entities",
542
- "rcsb_assembly_info.total_assembly_buried_surface_area",
543
- "rcsb_struct_symmetry.symbol",
544
- "rcsb_struct_symmetry.type",
545
- "rcsb_struct_symmetry.oligomeric_state"
546
- ]
536
+ "fields": {
537
+ "search_fields": {
538
+ "pdb_id": [
539
+ "em_3d_fitting_list.pdb_entry_id"
540
+ ]
541
+ },
542
+ "return_fields": [
543
+ "em_3d_fitting_list.id",
544
+ "em_3d_fitting_list.pdb_chain_id",
545
+ "em_3d_fitting_list.pdb_chain_residue_range",
546
+ "em_3d_fitting_list.details",
547
+ "em_3d_reconstruction.id",
548
+ "em_3d_reconstruction.algorithm",
549
+ "em_3d_reconstruction.method",
550
+ "em_3d_reconstruction.details",
551
+ "em_3d_reconstruction.nominal_pixel_size",
552
+ "em_3d_reconstruction.actual_pixel_size",
553
+ "em_3d_reconstruction.resolution",
554
+ "em_3d_reconstruction.resolution_method",
555
+ "em_3d_reconstruction.symmetry_type",
556
+ "em_3d_reconstruction.num_particles",
557
+ "em_3d_reconstruction.num_class_averages",
558
+ "em_3d_reconstruction.refinement_type",
559
+ "em_3d_reconstruction.magnification_calibration"
560
+ ]
561
+ }
562
+ },
563
+ {
564
+ "name": "get_assembly_summary",
565
+ "description": "Get key assembly composition and symmetry summary for an assembly associated with a PDB entry.",
566
+ "label": [
567
+ "Assembly",
568
+ "Symmetry",
569
+ "Summary"
570
+ ],
571
+ "type": "RCSBTool",
572
+ "input_type": "assembly",
573
+ "parameter": {
574
+ "type": "object",
575
+ "properties": {
576
+ "assembly_id": {
577
+ "type": "string",
578
+ "description": "Assembly ID in format 'PDBID-assemblyNumber' (e.g., '1A8M-1')"
547
579
  }
580
+ },
581
+ "required": [
582
+ "assembly_id"
583
+ ]
548
584
  },
549
- {
550
- "name": "get_assembly_info_by_pdb_id",
551
- "description": "Retrieve all associated biological assembly details for a given PDB structure.",
552
- "label": [
553
- "Biological",
554
- "Assembly",
555
- "RCSB",
556
- "Structure"
557
- ],
558
- "type": "RCSBTool",
559
- "input_type": "entry",
560
- "parameter": {
561
- "type": "object",
562
- "properties": {
563
- "pdb_id": {
564
- "type": "string",
565
- "description": "4-character RCSB PDB ID",
566
- "required": true
567
- }
568
- }
569
- },
570
- "fields": {
571
- "search_fields": {
572
- "pdb_id": ["rcsb_id"]
573
- },
574
- "return_fields": [
575
- "rcsb_assembly_info.assembly_id",
576
- "pdbx_struct_assembly.method_details",
577
- "pdbx_struct_assembly.details"
578
- ]
585
+ "fields": {
586
+ "search_fields": {
587
+ "assembly_id": [
588
+ "assembly_id"
589
+ ]
590
+ },
591
+ "return_fields": [
592
+ "rcsb_id",
593
+ "rcsb_assembly_info.polymer_entity_instance_count_protein",
594
+ "rcsb_assembly_info.polymer_entity_instance_count_DNA",
595
+ "rcsb_assembly_info.polymer_entity_instance_count_RNA",
596
+ "rcsb_assembly_info.num_homomeric_interface_entities",
597
+ "rcsb_assembly_info.num_heteromeric_interface_entities",
598
+ "rcsb_assembly_info.total_assembly_buried_surface_area",
599
+ "rcsb_struct_symmetry.symbol",
600
+ "rcsb_struct_symmetry.type",
601
+ "rcsb_struct_symmetry.oligomeric_state"
602
+ ]
603
+ }
604
+ },
605
+ {
606
+ "name": "get_assembly_info_by_pdb_id",
607
+ "description": "Retrieve all associated biological assembly details for a given PDB structure.",
608
+ "label": [
609
+ "Biological",
610
+ "Assembly",
611
+ "RCSB",
612
+ "Structure"
613
+ ],
614
+ "type": "RCSBTool",
615
+ "input_type": "entry",
616
+ "parameter": {
617
+ "type": "object",
618
+ "properties": {
619
+ "pdb_id": {
620
+ "type": "string",
621
+ "description": "4-character RCSB PDB ID"
579
622
  }
623
+ },
624
+ "required": [
625
+ "pdb_id"
626
+ ]
580
627
  },
581
- {
582
- "name": "get_taxonomy_by_pdb_id",
583
- "description": "Get the scientific name and taxonomy of the organism(s) associated with a PDB entry.",
584
- "label": ["Taxonomy", "Organism", "Biology", "RCSB", "entry"],
585
- "type": "RCSBTool",
586
- "input_type": "entry",
587
- "parameter": {
588
- "type": "object",
589
- "properties": {
590
- "pdb_id": {
591
- "type": "string",
592
- "description": "4-character RCSB PDB ID",
593
- "required": true
594
- }
595
- }
596
- },
597
- "fields": {
598
- "search_fields": {
599
- "pdb_id": ["rcsb_id"]
600
- },
601
- "return_fields": [
602
- "polymer_entities.rcsb_entity_host_organism.taxonomy_lineage.name",
603
- "polymer_entities.rcsb_entity_source_organism.ncbi_parent_scientific_name"
604
- ]
628
+ "fields": {
629
+ "search_fields": {
630
+ "pdb_id": [
631
+ "rcsb_id"
632
+ ]
633
+ },
634
+ "return_fields": [
635
+ "rcsb_assembly_info.assembly_id",
636
+ "pdbx_struct_assembly.method_details",
637
+ "pdbx_struct_assembly.details"
638
+ ]
639
+ }
640
+ },
641
+ {
642
+ "name": "get_taxonomy_by_pdb_id",
643
+ "description": "Get the scientific name and taxonomy of the organism(s) associated with a PDB entry.",
644
+ "label": [
645
+ "Taxonomy",
646
+ "Organism",
647
+ "Biology",
648
+ "RCSB",
649
+ "entry"
650
+ ],
651
+ "type": "RCSBTool",
652
+ "input_type": "entry",
653
+ "parameter": {
654
+ "type": "object",
655
+ "properties": {
656
+ "pdb_id": {
657
+ "type": "string",
658
+ "description": "4-character RCSB PDB ID"
605
659
  }
660
+ },
661
+ "required": [
662
+ "pdb_id"
663
+ ]
606
664
  },
607
- {
608
- "name": "get_release_deposit_dates_by_pdb_id",
609
- "description": "Get the release and deposition dates for a PDB entry.",
610
- "label": ["Release", "Deposition", "Date", "RCSB", "entry"],
611
- "type": "RCSBTool",
612
- "input_type": "entry",
613
- "parameter": {
614
- "type": "object",
615
- "properties": {
616
- "pdb_id": {
617
- "type": "string",
618
- "description": "4-character RCSB PDB ID",
619
- "required": true
620
- }
621
- }
622
- },
623
- "fields": {
624
- "search_fields": {
625
- "pdb_id": ["rcsb_id"]
626
- },
627
- "return_fields": [
628
- "rcsb_accession_info.initial_release_date",
629
- "rcsb_accession_info.deposit_date"
630
- ]
665
+ "fields": {
666
+ "search_fields": {
667
+ "pdb_id": [
668
+ "rcsb_id"
669
+ ]
670
+ },
671
+ "return_fields": [
672
+ "polymer_entities.rcsb_entity_host_organism.taxonomy_lineage.name",
673
+ "polymer_entities.rcsb_entity_source_organism.ncbi_parent_scientific_name"
674
+ ]
675
+ }
676
+ },
677
+ {
678
+ "name": "get_release_deposit_dates_by_pdb_id",
679
+ "description": "Get the release and deposition dates for a PDB entry.",
680
+ "label": [
681
+ "Release",
682
+ "Deposition",
683
+ "Date",
684
+ "RCSB",
685
+ "entry"
686
+ ],
687
+ "type": "RCSBTool",
688
+ "input_type": "entry",
689
+ "parameter": {
690
+ "type": "object",
691
+ "properties": {
692
+ "pdb_id": {
693
+ "type": "string",
694
+ "description": "4-character RCSB PDB ID"
631
695
  }
696
+ },
697
+ "required": [
698
+ "pdb_id"
699
+ ]
632
700
  },
633
- {
634
- "name": "get_host_organism_by_pdb_id",
635
- "description": "Get the host organism used for protein expression in a PDB entry.",
636
- "label": ["Host", "Organism", "Expression", "Biology", "RCSB"],
637
- "type": "RCSBTool",
638
- "input_type": "entry",
639
- "parameter": {
640
- "type": "object",
641
- "properties": {
642
- "pdb_id": {
643
- "type": "string",
644
- "description": "4-character PDB ID",
645
- "required": true
646
- }
647
- }
648
- },
649
- "fields": {
650
- "search_fields": {
651
- "pdb_id": ["rcsb_id"]
652
- },
653
- "return_fields": [
654
- "polymer_entities.entity_src_gen.host_org_common_name",
655
- "polymer_entities.entity_src_gen.pdbx_host_org_scientific_name"
656
- ]
701
+ "fields": {
702
+ "search_fields": {
703
+ "pdb_id": [
704
+ "rcsb_id"
705
+ ]
706
+ },
707
+ "return_fields": [
708
+ "rcsb_accession_info.initial_release_date",
709
+ "rcsb_accession_info.deposit_date"
710
+ ]
711
+ }
712
+ },
713
+ {
714
+ "name": "get_host_organism_by_pdb_id",
715
+ "description": "Get the host organism used for protein expression in a PDB entry.",
716
+ "label": [
717
+ "Host",
718
+ "Organism",
719
+ "Expression",
720
+ "Biology",
721
+ "RCSB"
722
+ ],
723
+ "type": "RCSBTool",
724
+ "input_type": "entry",
725
+ "parameter": {
726
+ "type": "object",
727
+ "properties": {
728
+ "pdb_id": {
729
+ "type": "string",
730
+ "description": "4-character PDB ID"
657
731
  }
732
+ },
733
+ "required": [
734
+ "pdb_id"
735
+ ]
658
736
  },
659
- {
660
- "name": "get_ec_number_by_entity_id",
661
- "description": "Retrieve the Enzyme Commission (EC) number(s) for an entity.",
662
- "label": ["Enzyme", "Classification", "EC", "Entity", "RCSB"],
663
- "type": "RCSBTool",
664
- "input_type": "polymer_entity",
665
- "parameter": {
666
- "type": "object",
667
- "properties": {
668
- "entity_id": {
669
- "type": "string",
670
- "description": "Polymer entity ID (e.g., '1A8M_1')",
671
- "required": true
672
- }
673
- }
674
- },
675
- "fields": {
676
- "search_fields": {
677
- "entity_id": ["entity_id"]
678
- },
679
- "return_fields": [
680
- "rcsb_polymer_entity.rcsb_ec_lineage.id",
681
- "rcsb_polymer_entity.rcsb_ec_lineage.depth",
682
- "rcsb_polymer_entity.rcsb_ec_lineage.name"
683
- ]
737
+ "fields": {
738
+ "search_fields": {
739
+ "pdb_id": [
740
+ "rcsb_id"
741
+ ]
742
+ },
743
+ "return_fields": [
744
+ "polymer_entities.entity_src_gen.host_org_common_name",
745
+ "polymer_entities.entity_src_gen.pdbx_host_org_scientific_name"
746
+ ]
747
+ }
748
+ },
749
+ {
750
+ "name": "get_ec_number_by_entity_id",
751
+ "description": "Retrieve the Enzyme Commission (EC) number(s) for an entity.",
752
+ "label": [
753
+ "Enzyme",
754
+ "Classification",
755
+ "EC",
756
+ "Entity",
757
+ "RCSB"
758
+ ],
759
+ "type": "RCSBTool",
760
+ "input_type": "polymer_entity",
761
+ "parameter": {
762
+ "type": "object",
763
+ "properties": {
764
+ "entity_id": {
765
+ "type": "string",
766
+ "description": "Polymer entity ID (e.g., '1A8M_1')"
684
767
  }
768
+ },
769
+ "required": [
770
+ "entity_id"
771
+ ]
685
772
  },
686
- {
687
- "name": "get_gene_name_by_entity_id",
688
- "description": "Retrieve gene name(s) associated with a polymer entity.",
689
- "label": ["Gene", "Function", "Entity", "Biology", "RCSB"],
690
- "type": "RCSBTool",
691
- "input_type": "polymer_entity",
692
- "parameter": {
693
- "type": "object",
694
- "properties": {
695
- "entity_id": {
696
- "type": "string",
697
- "description": "Entity ID like '1A8M_1'",
698
- "required": true
699
- }
700
- }
701
- },
702
- "fields": {
703
- "search_fields": {
704
- "entity_id": ["entity_id"]
705
- },
706
- "return_fields": [
707
- "rcsb_entity_source_organism.rcsb_gene_name.value",
708
- "rcsb_entity_source_organism.rcsb_gene_name.provenance_source"
709
- ]
773
+ "fields": {
774
+ "search_fields": {
775
+ "entity_id": [
776
+ "entity_id"
777
+ ]
778
+ },
779
+ "return_fields": [
780
+ "rcsb_polymer_entity.rcsb_ec_lineage.id",
781
+ "rcsb_polymer_entity.rcsb_ec_lineage.depth",
782
+ "rcsb_polymer_entity.rcsb_ec_lineage.name"
783
+ ]
784
+ }
785
+ },
786
+ {
787
+ "name": "get_gene_name_by_entity_id",
788
+ "description": "Retrieve gene name(s) associated with a polymer entity.",
789
+ "label": [
790
+ "Gene",
791
+ "Function",
792
+ "Entity",
793
+ "Biology",
794
+ "RCSB"
795
+ ],
796
+ "type": "RCSBTool",
797
+ "input_type": "polymer_entity",
798
+ "parameter": {
799
+ "type": "object",
800
+ "properties": {
801
+ "entity_id": {
802
+ "type": "string",
803
+ "description": "Entity ID like '1A8M_1'"
710
804
  }
805
+ },
806
+ "required": [
807
+ "entity_id"
808
+ ]
711
809
  },
712
- {
713
- "name": "get_polymer_molecular_weight_by_entity_id",
714
- "description": "Retrieve the molecular weight of a polymer entity.",
715
- "label": ["Polymer", "Molecular Weight", "Entity", "RCSB"],
716
- "type": "RCSBTool",
717
- "input_type": "polymer_entity",
718
- "parameter": {
719
- "type": "object",
720
- "properties": {
721
- "entity_id": {
722
- "type": "string",
723
- "description": "Polymer entity ID like '1A8M_1'",
724
- "required": true
725
- }
726
- }
727
- },
728
- "fields": {
729
- "search_fields": {
730
- "entity_id": ["entity_id"]
731
- },
732
- "return_fields": [
733
- "rcsb_polymer_entity.formula_weight"
734
- ]
810
+ "fields": {
811
+ "search_fields": {
812
+ "entity_id": [
813
+ "entity_id"
814
+ ]
815
+ },
816
+ "return_fields": [
817
+ "rcsb_entity_source_organism.rcsb_gene_name.value",
818
+ "rcsb_entity_source_organism.rcsb_gene_name.provenance_source"
819
+ ]
820
+ }
821
+ },
822
+ {
823
+ "name": "get_polymer_molecular_weight_by_entity_id",
824
+ "description": "Retrieve the molecular weight of a polymer entity.",
825
+ "label": [
826
+ "Polymer",
827
+ "Molecular Weight",
828
+ "Entity",
829
+ "RCSB"
830
+ ],
831
+ "type": "RCSBTool",
832
+ "input_type": "polymer_entity",
833
+ "parameter": {
834
+ "type": "object",
835
+ "properties": {
836
+ "entity_id": {
837
+ "type": "string",
838
+ "description": "Polymer entity ID like '1A8M_1'"
735
839
  }
840
+ },
841
+ "required": [
842
+ "entity_id"
843
+ ]
736
844
  },
737
- {
738
- "name": "get_ligand_bond_count_by_pdb_id",
739
- "description": "Get the number of bonds for each ligand in a given PDB structure.",
740
- "label": ["Ligand", "Chemical", "Bond", "Structure"],
741
- "type": "RCSBTool",
742
- "input_type": "entry",
743
- "parameter": {
744
- "type": "object",
745
- "properties": {
746
- "pdb_id": {
747
- "type": "string",
748
- "description": "PDB ID of the entry",
749
- "required": true
750
- }
751
- }
752
- },
753
- "fields": {
754
- "search_fields": {
755
- "pdb_id": ["rcsb_id"]
756
- },
757
- "return_fields": [
758
- "nonpolymer_entities.nonpolymer_entity_instances.rcsb_nonpolymer_instance_feature_summary.comp_id",
759
- "assemblies.nonpolymer_entity_instances.nonpolymer_entity.nonpolymer_comp.rcsb_chem_comp_info.bond_count"
760
- ]
845
+ "fields": {
846
+ "search_fields": {
847
+ "entity_id": [
848
+ "entity_id"
849
+ ]
850
+ },
851
+ "return_fields": [
852
+ "rcsb_polymer_entity.formula_weight"
853
+ ]
854
+ }
855
+ },
856
+ {
857
+ "name": "get_ligand_bond_count_by_pdb_id",
858
+ "description": "Get the number of bonds for each ligand in a given PDB structure.",
859
+ "label": [
860
+ "Ligand",
861
+ "Chemical",
862
+ "Bond",
863
+ "Structure"
864
+ ],
865
+ "type": "RCSBTool",
866
+ "input_type": "entry",
867
+ "parameter": {
868
+ "type": "object",
869
+ "properties": {
870
+ "pdb_id": {
871
+ "type": "string",
872
+ "description": "PDB ID of the entry"
761
873
  }
874
+ },
875
+ "required": [
876
+ "pdb_id"
877
+ ]
762
878
  },
763
- {
764
- "name": "get_crystal_growth_conditions_by_pdb_id",
765
- "description": "Get information about the crystallization method and conditions for a structure.",
766
- "label": ["Crystallography", "Growth", "Conditions", "PDB"],
767
- "type": "RCSBTool",
768
- "input_type": "entry",
769
- "parameter": {
770
- "type": "object",
771
- "properties": {
772
- "pdb_id": {
773
- "type": "string",
774
- "description": "PDB ID of the structure",
775
- "required": true
776
- }
777
- }
778
- },
779
- "fields": {
780
- "search_fields": {
781
- "pdb_id": ["rcsb_id"]
782
- },
783
- "return_fields": [
784
- "exptl_crystal_grow.crystal_id",
785
- "exptl_crystal_grow.details",
786
- "exptl_crystal_grow.method",
787
- "exptl_crystal_grow.pH",
788
- "exptl_crystal_grow.temp",
789
- "exptl_crystal_grow.pdbx_details"
790
- ]
879
+ "fields": {
880
+ "search_fields": {
881
+ "pdb_id": [
882
+ "rcsb_id"
883
+ ]
884
+ },
885
+ "return_fields": [
886
+ "nonpolymer_entities.nonpolymer_entity_instances.rcsb_nonpolymer_instance_feature_summary.comp_id",
887
+ "assemblies.nonpolymer_entity_instances.nonpolymer_entity.nonpolymer_comp.rcsb_chem_comp_info.bond_count"
888
+ ]
889
+ }
890
+ },
891
+ {
892
+ "name": "get_crystal_growth_conditions_by_pdb_id",
893
+ "description": "Get information about the crystallization method and conditions for a structure.",
894
+ "label": [
895
+ "Crystallography",
896
+ "Growth",
897
+ "Conditions",
898
+ "PDB"
899
+ ],
900
+ "type": "RCSBTool",
901
+ "input_type": "entry",
902
+ "parameter": {
903
+ "type": "object",
904
+ "properties": {
905
+ "pdb_id": {
906
+ "type": "string",
907
+ "description": "PDB ID of the structure"
791
908
  }
909
+ },
910
+ "required": [
911
+ "pdb_id"
912
+ ]
792
913
  },
793
- {
794
- "name": "get_polymer_entity_annotations",
795
- "description": "Retrieve functional annotations (Pfam domains, GO terms) and associated UniProt accession IDs for a polymer entity.",
796
- "label": ["Annotation", "Pfam", "GO", "UniProt", "Polymer Entity"],
797
- "type": "RCSBTool",
798
- "input_type": "polymer_entity",
799
- "parameter": {
800
- "type": "object",
801
- "properties": {
802
- "entity_id": {
803
- "type": "string",
804
- "description": "Polymer entity ID like '1A8M_1'",
805
- "required": true
806
- }
807
- }
808
- },
809
- "fields": {
810
- "search_fields": {
811
- "entity_id": ["entity_id"]
812
- },
813
- "return_fields": [
814
- "uniprots.rcsb_uniprot_accession",
815
- "rcsb_polymer_entity_annotation.annotation_id",
816
- "rcsb_polymer_entity_annotation.type",
817
- "rcsb_polymer_entity_annotation.description"
818
- ]
914
+ "fields": {
915
+ "search_fields": {
916
+ "pdb_id": [
917
+ "rcsb_id"
918
+ ]
919
+ },
920
+ "return_fields": [
921
+ "exptl_crystal_grow.crystal_id",
922
+ "exptl_crystal_grow.details",
923
+ "exptl_crystal_grow.method",
924
+ "exptl_crystal_grow.pH",
925
+ "exptl_crystal_grow.temp",
926
+ "exptl_crystal_grow.pdbx_details"
927
+ ]
928
+ }
929
+ },
930
+ {
931
+ "name": "get_polymer_entity_annotations",
932
+ "description": "Retrieve functional annotations (Pfam domains, GO terms) and associated UniProt accession IDs for a polymer entity.",
933
+ "label": [
934
+ "Annotation",
935
+ "Pfam",
936
+ "GO",
937
+ "UniProt",
938
+ "Polymer Entity"
939
+ ],
940
+ "type": "RCSBTool",
941
+ "input_type": "polymer_entity",
942
+ "parameter": {
943
+ "type": "object",
944
+ "properties": {
945
+ "entity_id": {
946
+ "type": "string",
947
+ "description": "Polymer entity ID like '1A8M_1'"
819
948
  }
949
+ },
950
+ "required": [
951
+ "entity_id"
952
+ ]
820
953
  },
821
- {
822
- "name": "get_oligosaccharide_descriptors_by_entity_id",
823
- "description": "Retrieve structural descriptors for branched entities (e.g., oligosaccharides) in a PDB entry.",
824
- "label": ["Carbohydrate", "Oligosaccharide", "Descriptor", "Branched Entity"],
825
- "type": "RCSBTool",
826
- "input_type": "branched_entity",
827
- "parameter": {
828
- "type": "object",
829
- "properties": {
830
- "entity_id": {
831
- "type": "string",
832
- "description": "Branched entity ID like '5FMB_2'",
833
- "required": true
834
- }
835
- }
836
- },
837
- "fields": {
838
- "search_fields": {
839
- "entity_id": ["entity_id"]
840
- },
841
- "return_fields": [
842
- "pdbx_entity_branch.type",
843
- "pdbx_entity_branch_descriptor.type",
844
- "pdbx_entity_branch_descriptor.descriptor"
845
- ]
954
+ "fields": {
955
+ "search_fields": {
956
+ "entity_id": [
957
+ "entity_id"
958
+ ]
959
+ },
960
+ "return_fields": [
961
+ "uniprots.rcsb_uniprot_accession",
962
+ "rcsb_polymer_entity_annotation.annotation_id",
963
+ "rcsb_polymer_entity_annotation.type",
964
+ "rcsb_polymer_entity_annotation.description"
965
+ ]
966
+ }
967
+ },
968
+ {
969
+ "name": "get_oligosaccharide_descriptors_by_entity_id",
970
+ "description": "Retrieve structural descriptors for branched entities (e.g., oligosaccharides) in a PDB entry.",
971
+ "label": [
972
+ "Carbohydrate",
973
+ "Oligosaccharide",
974
+ "Descriptor",
975
+ "Branched Entity"
976
+ ],
977
+ "type": "RCSBTool",
978
+ "input_type": "branched_entity",
979
+ "parameter": {
980
+ "type": "object",
981
+ "properties": {
982
+ "entity_id": {
983
+ "type": "string",
984
+ "description": "Branched entity ID like '5FMB_2'"
846
985
  }
986
+ },
987
+ "required": [
988
+ "entity_id"
989
+ ]
847
990
  },
848
- {
849
- "name": "get_sequence_positional_features_by_instance_id",
850
- "description": "Retrieve sequence positional features (e.g., binding sites, motifs) for a polymer entity instance.",
851
- "label": ["Sequence", "Feature", "Annotation", "Instance"],
852
- "type": "RCSBTool",
853
- "input_type": "polymer_entity_instance",
854
- "parameter": {
855
- "type": "object",
856
- "properties": {
857
- "instance_id": {
858
- "type": "string",
859
- "description": "Polymer entity instance ID like '1NDO.A'",
860
- "required": true
861
- }
862
- }
863
- },
864
- "fields": {
865
- "search_fields": {
866
- "instance_id": ["instance_id"]
867
- },
868
- "return_fields": [
869
- "rcsb_polymer_instance_feature.type",
870
- "rcsb_polymer_instance_feature.feature_positions.beg_seq_id",
871
- "rcsb_polymer_instance_feature.feature_positions.end_seq_id"
872
- ]
991
+ "fields": {
992
+ "search_fields": {
993
+ "entity_id": [
994
+ "entity_id"
995
+ ]
996
+ },
997
+ "return_fields": [
998
+ "pdbx_entity_branch.type",
999
+ "pdbx_entity_branch_descriptor.type",
1000
+ "pdbx_entity_branch_descriptor.descriptor"
1001
+ ]
1002
+ }
1003
+ },
1004
+ {
1005
+ "name": "get_sequence_positional_features_by_instance_id",
1006
+ "description": "Retrieve sequence positional features (e.g., binding sites, motifs) for a polymer entity instance.",
1007
+ "label": [
1008
+ "Sequence",
1009
+ "Feature",
1010
+ "Annotation",
1011
+ "Instance"
1012
+ ],
1013
+ "type": "RCSBTool",
1014
+ "input_type": "polymer_entity_instance",
1015
+ "parameter": {
1016
+ "type": "object",
1017
+ "properties": {
1018
+ "instance_id": {
1019
+ "type": "string",
1020
+ "description": "Polymer entity instance ID like '1NDO.A'"
873
1021
  }
1022
+ },
1023
+ "required": [
1024
+ "instance_id"
1025
+ ]
874
1026
  },
875
- {
876
- "name": "get_crystallographic_properties_by_pdb_id",
877
- "description": "Retrieve crystallographic properties such as unit cell dimensions and space group for a PDB entry.",
878
- "label": ["Crystallography", "Unit Cell", "Space Group", "PDB"],
879
- "type": "RCSBTool",
880
- "input_type": "entry",
881
- "parameter": {
882
- "type": "object",
883
- "properties": {
884
- "pdb_id": {
885
- "type": "string",
886
- "description": "PDB ID of the structure",
887
- "required": true
888
- }
889
- }
890
- },
891
- "fields": {
892
- "search_fields": {
893
- "pdb_id": ["rcsb_id"]
894
- },
895
- "return_fields": [
896
- "cell.length_a",
897
- "cell.length_b",
898
- "cell.length_c",
899
- "cell.angle_alpha",
900
- "cell.angle_beta",
901
- "cell.angle_gamma",
902
- "symmetry.space_group_name_H_M"
903
- ]
1027
+ "fields": {
1028
+ "search_fields": {
1029
+ "instance_id": [
1030
+ "instance_id"
1031
+ ]
1032
+ },
1033
+ "return_fields": [
1034
+ "rcsb_polymer_instance_feature.type",
1035
+ "rcsb_polymer_instance_feature.feature_positions.beg_seq_id",
1036
+ "rcsb_polymer_instance_feature.feature_positions.end_seq_id"
1037
+ ]
1038
+ }
1039
+ },
1040
+ {
1041
+ "name": "get_crystallographic_properties_by_pdb_id",
1042
+ "description": "Retrieve crystallographic properties such as unit cell dimensions and space group for a PDB entry.",
1043
+ "label": [
1044
+ "Crystallography",
1045
+ "Unit Cell",
1046
+ "Space Group",
1047
+ "PDB"
1048
+ ],
1049
+ "type": "RCSBTool",
1050
+ "input_type": "entry",
1051
+ "parameter": {
1052
+ "type": "object",
1053
+ "properties": {
1054
+ "pdb_id": {
1055
+ "type": "string",
1056
+ "description": "PDB ID of the structure"
904
1057
  }
1058
+ },
1059
+ "required": [
1060
+ "pdb_id"
1061
+ ]
905
1062
  },
906
- {
907
- "name": "get_structure_validation_metrics_by_pdb_id",
908
- "description": "Retrieve structure validation metrics such as R-free, R-work, and clashscore for a PDB entry.",
909
- "label": ["Validation", "Metrics", "Quality", "PDB"],
910
- "type": "RCSBTool",
911
- "input_type": "entry",
912
- "parameter": {
913
- "type": "object",
914
- "properties": {
915
- "pdb_id": {
916
- "type": "string",
917
- "description": "PDB ID of the structure",
918
- "required": true
919
- }
920
- }
921
- },
922
- "fields": {
923
- "search_fields": {
924
- "pdb_id": ["rcsb_id"]
925
- },
926
- "return_fields": [
927
- "refine.ls_R_factor_R_free",
928
- "refine.ls_R_factor_R_work",
929
- "pdbx_vrpt_summary_geometry.clashscore"
930
- ]
1063
+ "fields": {
1064
+ "search_fields": {
1065
+ "pdb_id": [
1066
+ "rcsb_id"
1067
+ ]
1068
+ },
1069
+ "return_fields": [
1070
+ "cell.length_a",
1071
+ "cell.length_b",
1072
+ "cell.length_c",
1073
+ "cell.angle_alpha",
1074
+ "cell.angle_beta",
1075
+ "cell.angle_gamma",
1076
+ "symmetry.space_group_name_H_M"
1077
+ ]
1078
+ }
1079
+ },
1080
+ {
1081
+ "name": "get_structure_validation_metrics_by_pdb_id",
1082
+ "description": "Retrieve structure validation metrics such as R-free, R-work, and clashscore for a PDB entry.",
1083
+ "label": [
1084
+ "Validation",
1085
+ "Metrics",
1086
+ "Quality",
1087
+ "PDB"
1088
+ ],
1089
+ "type": "RCSBTool",
1090
+ "input_type": "entry",
1091
+ "parameter": {
1092
+ "type": "object",
1093
+ "properties": {
1094
+ "pdb_id": {
1095
+ "type": "string",
1096
+ "description": "PDB ID of the structure"
931
1097
  }
1098
+ },
1099
+ "required": [
1100
+ "pdb_id"
1101
+ ]
932
1102
  },
933
- {
934
- "name": "get_structure_title_by_pdb_id",
935
- "description": "Retrieve the structure title for a given PDB entry.",
936
- "label": ["Metadata", "Structure", "Title"],
937
- "type": "RCSBTool",
938
- "input_type": "entry",
939
- "parameter": {
940
- "type": "object",
941
- "properties": {
942
- "pdb_id": {
943
- "type": "string",
944
- "description": "4-character PDB ID",
945
- "required": true
946
- }
947
- }
948
- },
949
- "fields": {
950
- "search_fields": {
951
- "pdb_id": ["rcsb_id"]
952
- },
953
- "return_fields": [
954
- "struct.title"
955
- ]
1103
+ "fields": {
1104
+ "search_fields": {
1105
+ "pdb_id": [
1106
+ "rcsb_id"
1107
+ ]
1108
+ },
1109
+ "return_fields": [
1110
+ "refine.ls_R_factor_R_free",
1111
+ "refine.ls_R_factor_R_work",
1112
+ "pdbx_vrpt_summary_geometry.clashscore"
1113
+ ]
1114
+ }
1115
+ },
1116
+ {
1117
+ "name": "get_structure_title_by_pdb_id",
1118
+ "description": "Retrieve the structure title for a given PDB entry.",
1119
+ "label": [
1120
+ "Metadata",
1121
+ "Structure",
1122
+ "Title"
1123
+ ],
1124
+ "type": "RCSBTool",
1125
+ "input_type": "entry",
1126
+ "parameter": {
1127
+ "type": "object",
1128
+ "properties": {
1129
+ "pdb_id": {
1130
+ "type": "string",
1131
+ "description": "4-character PDB ID"
956
1132
  }
1133
+ },
1134
+ "required": [
1135
+ "pdb_id"
1136
+ ]
957
1137
  },
958
- {
959
- "name": "get_polymer_entity_count_by_pdb_id",
960
- "description": "Get the number of distinct polymer entities (chains) in a structure.",
961
- "label": ["Polymer", "Entities", "Count"],
962
- "type": "RCSBTool",
963
- "input_type": "entry",
964
- "parameter": {
965
- "type": "object",
966
- "properties": {
967
- "pdb_id": {
968
- "type": "string",
969
- "description": "4-character PDB ID",
970
- "required": true
971
- }
972
- }
973
- },
974
- "fields": {
975
- "search_fields": {
976
- "pdb_id": ["rcsb_id"]
977
- },
978
- "return_fields": [
979
- "rcsb_entry_info.polymer_entity_count"
980
- ]
1138
+ "fields": {
1139
+ "search_fields": {
1140
+ "pdb_id": [
1141
+ "rcsb_id"
1142
+ ]
1143
+ },
1144
+ "return_fields": [
1145
+ "struct.title"
1146
+ ]
1147
+ }
1148
+ },
1149
+ {
1150
+ "name": "get_polymer_entity_count_by_pdb_id",
1151
+ "description": "Get the number of distinct polymer entities (chains) in a structure.",
1152
+ "label": [
1153
+ "Polymer",
1154
+ "Entities",
1155
+ "Count"
1156
+ ],
1157
+ "type": "RCSBTool",
1158
+ "input_type": "entry",
1159
+ "parameter": {
1160
+ "type": "object",
1161
+ "properties": {
1162
+ "pdb_id": {
1163
+ "type": "string",
1164
+ "description": "4-character PDB ID"
981
1165
  }
1166
+ },
1167
+ "required": [
1168
+ "pdb_id"
1169
+ ]
982
1170
  },
983
- {
984
- "name": "get_emdb_ids_by_pdb_id",
985
- "description": "Retrieve Electron Microscopy Data Bank (EMDB) identifiers linked to a PDB entry.",
986
- "label": ["EMDB", "Electron Microscopy", "Structure"],
987
- "type": "RCSBTool",
988
- "input_type": "entry",
989
- "parameter": {
990
- "type": "object",
991
- "properties": {
992
- "pdb_id": {
993
- "type": "string",
994
- "description": "4-character PDB ID",
995
- "required": true
996
- }
997
- }
998
- },
999
- "fields": {
1000
- "search_fields": {
1001
- "pdb_id": ["rcsb_id"]
1002
- },
1003
- "return_fields": [
1004
- "rcsb_entry_container_identifiers.emdb_ids"
1005
- ]
1171
+ "fields": {
1172
+ "search_fields": {
1173
+ "pdb_id": [
1174
+ "rcsb_id"
1175
+ ]
1176
+ },
1177
+ "return_fields": [
1178
+ "rcsb_entry_info.polymer_entity_count"
1179
+ ]
1180
+ }
1181
+ },
1182
+ {
1183
+ "name": "get_emdb_ids_by_pdb_id",
1184
+ "description": "Retrieve Electron Microscopy Data Bank (EMDB) identifiers linked to a PDB entry.",
1185
+ "label": [
1186
+ "EMDB",
1187
+ "Electron Microscopy",
1188
+ "Structure"
1189
+ ],
1190
+ "type": "RCSBTool",
1191
+ "input_type": "entry",
1192
+ "parameter": {
1193
+ "type": "object",
1194
+ "properties": {
1195
+ "pdb_id": {
1196
+ "type": "string",
1197
+ "description": "4-character PDB ID"
1006
1198
  }
1199
+ },
1200
+ "required": [
1201
+ "pdb_id"
1202
+ ]
1007
1203
  },
1008
- {
1009
- "name": "get_uniprot_accession_by_entity_id",
1010
- "description": "Fetch UniProt accession numbers associated with a specific polymer entity.",
1011
- "label": ["UniProt", "Protein", "Cross-reference"],
1012
- "type": "RCSBTool",
1013
- "input_type": "polymer_entity",
1014
- "parameter": {
1015
- "type": "object",
1016
- "properties": {
1017
- "entity_id": {
1018
- "type": "string",
1019
- "description": "Polymer entity ID (e.g., '1A8M_1')",
1020
- "required": true
1021
- }
1022
- }
1023
- },
1024
- "fields": {
1025
- "search_fields": {
1026
- "entity_id": ["entity_id"]
1027
- },
1028
- "return_fields": [
1029
- "rcsb_polymer_entity_container_identifiers.uniprot_ids"
1030
- ]
1204
+ "fields": {
1205
+ "search_fields": {
1206
+ "pdb_id": [
1207
+ "rcsb_id"
1208
+ ]
1209
+ },
1210
+ "return_fields": [
1211
+ "rcsb_entry_container_identifiers.emdb_ids"
1212
+ ]
1213
+ }
1214
+ },
1215
+ {
1216
+ "name": "get_uniprot_accession_by_entity_id",
1217
+ "description": "Fetch UniProt accession numbers associated with a specific polymer entity.",
1218
+ "label": [
1219
+ "UniProt",
1220
+ "Protein",
1221
+ "Cross-reference"
1222
+ ],
1223
+ "type": "RCSBTool",
1224
+ "input_type": "polymer_entity",
1225
+ "parameter": {
1226
+ "type": "object",
1227
+ "properties": {
1228
+ "entity_id": {
1229
+ "type": "string",
1230
+ "description": "Polymer entity ID (e.g., '1A8M_1')"
1031
1231
  }
1232
+ },
1233
+ "required": [
1234
+ "entity_id"
1235
+ ]
1032
1236
  },
1033
- {
1034
- "name": "get_crystallization_ph_by_pdb_id",
1035
- "description": "Fetch the pH used during crystallization of the sample.",
1036
- "label": ["Crystallization", "pH", "Experiment"],
1037
- "type": "RCSBTool",
1038
- "input_type": "entry",
1039
- "parameter": {
1040
- "type": "object",
1041
- "properties": {
1042
- "pdb_id": {
1043
- "type": "string",
1044
- "description": "RCSB PDB ID of the structure",
1045
- "required": true
1046
- }
1047
- }
1048
- },
1049
- "fields": {
1050
- "search_fields": {
1051
- "pdb_id": ["rcsb_id"]
1052
- },
1053
- "return_fields": [
1054
- "exptl_crystal_grow.pH"
1055
- ]
1237
+ "fields": {
1238
+ "search_fields": {
1239
+ "entity_id": [
1240
+ "entity_id"
1241
+ ]
1242
+ },
1243
+ "return_fields": [
1244
+ "rcsb_polymer_entity_container_identifiers.uniprot_ids"
1245
+ ]
1246
+ }
1247
+ },
1248
+ {
1249
+ "name": "get_crystallization_ph_by_pdb_id",
1250
+ "description": "Fetch the pH used during crystallization of the sample.",
1251
+ "label": [
1252
+ "Crystallization",
1253
+ "pH",
1254
+ "Experiment"
1255
+ ],
1256
+ "type": "RCSBTool",
1257
+ "input_type": "entry",
1258
+ "parameter": {
1259
+ "type": "object",
1260
+ "properties": {
1261
+ "pdb_id": {
1262
+ "type": "string",
1263
+ "description": "RCSB PDB ID of the structure"
1056
1264
  }
1265
+ },
1266
+ "required": [
1267
+ "pdb_id"
1268
+ ]
1057
1269
  },
1058
- {
1059
- "name": "get_space_group_by_pdb_id",
1060
- "description": "Get the crystallographic space group of the structure.",
1061
- "label": ["Crystallography", "Space Group", "Symmetry"],
1062
- "type": "RCSBTool",
1063
- "input_type": "entry",
1064
- "parameter": {
1065
- "type": "object",
1066
- "properties": {
1067
- "pdb_id": {
1068
- "type": "string",
1069
- "description": "4-character RCSB PDB ID",
1070
- "required": true
1071
- }
1072
- }
1073
- },
1074
- "fields": {
1075
- "search_fields": {
1076
- "pdb_id": ["rcsb_id"]
1077
- },
1078
- "return_fields": [
1079
- "symmetry.space_group_name_H_M"
1080
- ]
1270
+ "fields": {
1271
+ "search_fields": {
1272
+ "pdb_id": [
1273
+ "rcsb_id"
1274
+ ]
1275
+ },
1276
+ "return_fields": [
1277
+ "exptl_crystal_grow.pH"
1278
+ ]
1279
+ }
1280
+ },
1281
+ {
1282
+ "name": "get_space_group_by_pdb_id",
1283
+ "description": "Get the crystallographic space group of the structure.",
1284
+ "label": [
1285
+ "Crystallography",
1286
+ "Space Group",
1287
+ "Symmetry"
1288
+ ],
1289
+ "type": "RCSBTool",
1290
+ "input_type": "entry",
1291
+ "parameter": {
1292
+ "type": "object",
1293
+ "properties": {
1294
+ "pdb_id": {
1295
+ "type": "string",
1296
+ "description": "4-character RCSB PDB ID"
1081
1297
  }
1298
+ },
1299
+ "required": [
1300
+ "pdb_id"
1301
+ ]
1082
1302
  },
1083
- {
1084
- "name": "get_protein_classification_by_pdb_id",
1085
- "description": "Get the classification of the protein structure (e.g., transferase, oxidoreductase).",
1086
- "label": ["Classification", "Protein", "Function"],
1087
- "type": "RCSBTool",
1088
- "input_type": "entry",
1089
- "parameter": {
1090
- "type": "object",
1091
- "properties": {
1092
- "pdb_id": {
1093
- "type": "string",
1094
- "description": "PDB ID of the entry",
1095
- "required": true
1096
- }
1097
- }
1098
- },
1099
- "fields": {
1100
- "search_fields": {
1101
- "pdb_id": ["rcsb_id"]
1102
- },
1103
- "return_fields": [
1104
- "struct_keywords.pdbx_keywords"
1105
- ]
1303
+ "fields": {
1304
+ "search_fields": {
1305
+ "pdb_id": [
1306
+ "rcsb_id"
1307
+ ]
1308
+ },
1309
+ "return_fields": [
1310
+ "symmetry.space_group_name_H_M"
1311
+ ]
1312
+ }
1313
+ },
1314
+ {
1315
+ "name": "get_protein_classification_by_pdb_id",
1316
+ "description": "Get the classification of the protein structure (e.g., transferase, oxidoreductase).",
1317
+ "label": [
1318
+ "Classification",
1319
+ "Protein",
1320
+ "Function"
1321
+ ],
1322
+ "type": "RCSBTool",
1323
+ "input_type": "entry",
1324
+ "parameter": {
1325
+ "type": "object",
1326
+ "properties": {
1327
+ "pdb_id": {
1328
+ "type": "string",
1329
+ "description": "PDB ID of the entry"
1106
1330
  }
1331
+ },
1332
+ "required": [
1333
+ "pdb_id"
1334
+ ]
1107
1335
  },
1108
- {
1109
- "name": "get_structure_determination_software_by_pdb_id",
1110
- "description": "Retrieve names of software used during structure determination.",
1111
- "label": ["Software", "Structure Determination", "Methods"],
1112
- "type": "RCSBTool",
1113
- "input_type": "entry",
1114
- "parameter": {
1115
- "type": "object",
1116
- "properties": {
1117
- "pdb_id": {
1118
- "type": "string",
1119
- "description": "RCSB PDB entry ID",
1120
- "required": true
1121
- }
1122
- }
1123
- },
1124
- "fields": {
1125
- "search_fields": {
1126
- "pdb_id": ["rcsb_id"]
1127
- },
1128
- "return_fields": [
1129
- "software.name",
1130
- "software.version",
1131
- "software.type"
1132
- ]
1336
+ "fields": {
1337
+ "search_fields": {
1338
+ "pdb_id": [
1339
+ "rcsb_id"
1340
+ ]
1341
+ },
1342
+ "return_fields": [
1343
+ "struct_keywords.pdbx_keywords"
1344
+ ]
1345
+ }
1346
+ },
1347
+ {
1348
+ "name": "get_structure_determination_software_by_pdb_id",
1349
+ "description": "Retrieve names of software used during structure determination.",
1350
+ "label": [
1351
+ "Software",
1352
+ "Structure Determination",
1353
+ "Methods"
1354
+ ],
1355
+ "type": "RCSBTool",
1356
+ "input_type": "entry",
1357
+ "parameter": {
1358
+ "type": "object",
1359
+ "properties": {
1360
+ "pdb_id": {
1361
+ "type": "string",
1362
+ "description": "RCSB PDB entry ID"
1133
1363
  }
1364
+ },
1365
+ "required": [
1366
+ "pdb_id"
1367
+ ]
1134
1368
  },
1135
- {
1136
- "name": "get_refinement_resolution_by_pdb_id",
1137
- "description": "Retrieve the reported resolution from refinement data for X-ray structures.",
1138
- "label": ["Resolution", "Refinement", "Entry"],
1139
- "type": "RCSBTool",
1140
- "input_type": "entry",
1141
- "parameter": {
1142
- "type": "object",
1143
- "properties": {
1144
- "pdb_id": {
1145
- "type": "string",
1146
- "description": "PDB entry ID",
1147
- "required": true
1148
- }
1149
- }
1150
- },
1151
- "fields": {
1152
- "search_fields": {
1153
- "pdb_id": ["rcsb_id"]
1154
- },
1155
- "return_fields": [
1156
- "refine.ls_d_res_high"
1157
- ]
1369
+ "fields": {
1370
+ "search_fields": {
1371
+ "pdb_id": [
1372
+ "rcsb_id"
1373
+ ]
1374
+ },
1375
+ "return_fields": [
1376
+ "software.name",
1377
+ "software.version",
1378
+ "software.type"
1379
+ ]
1380
+ }
1381
+ },
1382
+ {
1383
+ "name": "get_refinement_resolution_by_pdb_id",
1384
+ "description": "Retrieve the reported resolution from refinement data for X-ray structures.",
1385
+ "label": [
1386
+ "Resolution",
1387
+ "Refinement",
1388
+ "Entry"
1389
+ ],
1390
+ "type": "RCSBTool",
1391
+ "input_type": "entry",
1392
+ "parameter": {
1393
+ "type": "object",
1394
+ "properties": {
1395
+ "pdb_id": {
1396
+ "type": "string",
1397
+ "description": "PDB entry ID"
1158
1398
  }
1399
+ },
1400
+ "required": [
1401
+ "pdb_id"
1402
+ ]
1159
1403
  },
1160
- {
1161
- "name": "get_binding_affinity_by_pdb_id",
1162
- "description": "Retrieve binding affinity constants (Kd, Ki, IC50) associated with ligands in a PDB entry.",
1163
- "label": ["Binding", "Affinity", "Ligand"],
1164
- "type": "RCSBTool",
1165
- "input_type": "entry",
1166
- "parameter": {
1167
- "type": "object",
1168
- "properties": {
1169
- "pdb_id": {
1170
- "type": "string",
1171
- "description": "RCSB PDB ID (e.g., 1A8M)",
1172
- "required": true
1173
- }
1174
- }
1175
- },
1176
- "fields": {
1177
- "search_fields": {
1178
- "pdb_id": ["rcsb_id"]
1179
- },
1180
- "return_fields": [
1181
- "rcsb_binding_affinity.value",
1182
- "rcsb_binding_affinity.unit",
1183
- "rcsb_binding_affinity.provenance_code",
1184
- "rcsb_binding_affinity.symbol"
1185
- ]
1404
+ "fields": {
1405
+ "search_fields": {
1406
+ "pdb_id": [
1407
+ "rcsb_id"
1408
+ ]
1409
+ },
1410
+ "return_fields": [
1411
+ "refine.ls_d_res_high"
1412
+ ]
1413
+ }
1414
+ },
1415
+ {
1416
+ "name": "get_binding_affinity_by_pdb_id",
1417
+ "description": "Retrieve binding affinity constants (Kd, Ki, IC50) associated with ligands in a PDB entry.",
1418
+ "label": [
1419
+ "Binding",
1420
+ "Affinity",
1421
+ "Ligand"
1422
+ ],
1423
+ "type": "RCSBTool",
1424
+ "input_type": "entry",
1425
+ "parameter": {
1426
+ "type": "object",
1427
+ "properties": {
1428
+ "pdb_id": {
1429
+ "type": "string",
1430
+ "description": "RCSB PDB ID (e.g., 1A8M)"
1186
1431
  }
1432
+ },
1433
+ "required": [
1434
+ "pdb_id"
1435
+ ]
1187
1436
  },
1188
- {
1189
- "name": "get_ligand_smiles_by_chem_comp_id",
1190
- "description": "Retrieve the SMILES chemical structure string for a given chemical component (ligand) ID.",
1191
- "label": ["Ligand", "Chemical", "SMILES", "Structure"],
1192
- "type": "RCSBTool",
1193
- "input_type": "chem_comp",
1194
- "parameter": {
1195
- "type": "object",
1196
- "properties": {
1197
- "chem_comp_id": {
1198
- "type": "string",
1199
- "description": "Chemical component ID (e.g., 'ATP')",
1200
- "required": true
1201
- }
1202
- }
1203
- },
1204
- "fields": {
1205
- "search_fields": {
1206
- "chem_comp_id": ["rcsb_chem_comp.id"]
1207
- },
1208
- "return_fields": [
1209
- "rcsb_chem_comp_descriptor.SMILES"
1210
- ]
1437
+ "fields": {
1438
+ "search_fields": {
1439
+ "pdb_id": [
1440
+ "rcsb_id"
1441
+ ]
1442
+ },
1443
+ "return_fields": [
1444
+ "rcsb_binding_affinity.value",
1445
+ "rcsb_binding_affinity.unit",
1446
+ "rcsb_binding_affinity.provenance_code",
1447
+ "rcsb_binding_affinity.symbol"
1448
+ ]
1449
+ }
1450
+ },
1451
+ {
1452
+ "name": "get_ligand_smiles_by_chem_comp_id",
1453
+ "description": "Retrieve the SMILES chemical structure string for a given chemical component (ligand) ID.",
1454
+ "label": [
1455
+ "Ligand",
1456
+ "Chemical",
1457
+ "SMILES",
1458
+ "Structure"
1459
+ ],
1460
+ "type": "RCSBTool",
1461
+ "input_type": "chem_comp",
1462
+ "parameter": {
1463
+ "type": "object",
1464
+ "properties": {
1465
+ "chem_comp_id": {
1466
+ "type": "string",
1467
+ "description": "Chemical component ID (e.g., 'ATP')"
1211
1468
  }
1469
+ },
1470
+ "required": [
1471
+ "chem_comp_id"
1472
+ ]
1212
1473
  },
1213
- {
1214
- "name": "get_core_refinement_statistics",
1215
- "description": "Retrieve essential refinement statistics for a given PDB structure including R-factors, occupancy, phase errors, and solvent model parameters.",
1216
- "label": ["Refinement", "R-factor", "Occupancy", "Phase Error", "Solvent Model"],
1217
- "type": "RCSBTool",
1218
- "input_type": "entry",
1219
- "parameter": {
1220
- "type": "object",
1221
- "properties": {
1222
- "pdb_id": {
1223
- "type": "string",
1224
- "description": "PDB entry ID (e.g., '1ABC')",
1225
- "required": true
1226
- }
1227
- }
1228
- },
1229
- "fields": {
1230
- "search_fields": {
1231
- "pdb_id": ["rcsb_entry_info.entry_id"]
1232
- },
1233
- "return_fields": [
1234
- "refine.ls_R_factor_R_work",
1235
- "refine.ls_R_factor_R_free",
1236
- "refine.occupancy_max",
1237
- "refine.occupancy_min",
1238
- "refine.pdbx_overall_phase_error",
1239
- "refine.solvent_model_param_bsol",
1240
- "refine.solvent_model_param_ksol"
1241
- ]
1474
+ "fields": {
1475
+ "search_fields": {
1476
+ "chem_comp_id": [
1477
+ "rcsb_chem_comp.id"
1478
+ ]
1479
+ },
1480
+ "return_fields": [
1481
+ "rcsb_chem_comp_descriptor.SMILES"
1482
+ ]
1483
+ }
1484
+ },
1485
+ {
1486
+ "name": "get_core_refinement_statistics",
1487
+ "description": "Retrieve essential refinement statistics for a given PDB structure including R-factors, occupancy, phase errors, and solvent model parameters.",
1488
+ "label": [
1489
+ "Refinement",
1490
+ "R-factor",
1491
+ "Occupancy",
1492
+ "Phase Error",
1493
+ "Solvent Model"
1494
+ ],
1495
+ "type": "RCSBTool",
1496
+ "input_type": "entry",
1497
+ "parameter": {
1498
+ "type": "object",
1499
+ "properties": {
1500
+ "pdb_id": {
1501
+ "type": "string",
1502
+ "description": "PDB entry ID (e.g., '1ABC')"
1242
1503
  }
1504
+ },
1505
+ "required": [
1506
+ "pdb_id"
1507
+ ]
1243
1508
  },
1244
- {
1245
- "name": "get_target_cofactor_info",
1246
- "description": "Retrieve essential cofactor information for a given target including cofactor IDs, mechanism of action, literature references, and resource metadata.",
1247
- "label": ["Target", "Cofactor", "Mechanism", "PubMed", "Patent"],
1248
- "type": "RCSBTool",
1249
- "input_type": "entry",
1250
- "parameter": {
1251
- "type": "object",
1252
- "properties": {
1253
- "pdb_id": {
1254
- "type": "string",
1255
- "description": "Target ID or entity identifier (e.g., UniProt ID or internal target id)",
1256
- "required": true
1257
- }
1258
- }
1259
- },
1260
- "fields": {
1261
- "search_fields": {
1262
- "pdb_id": ["rcsb_target_cofactors.target_resource_id"]
1263
- },
1264
- "return_fields": [
1265
- "polymer_entities.rcsb_target_cofactors.cofactor_prd_id",
1266
- "polymer_entities.rcsb_target_cofactors.cofactor_resource_id",
1267
- "polymer_entities.rcsb_target_cofactors.mechanism_of_action",
1268
- "polymer_entities.rcsb_target_cofactors.neighbor_flag",
1269
- "polymer_entities.rcsb_target_cofactors.patent_nos",
1270
- "polymer_entities.rcsb_target_cofactors.pubmed_ids",
1271
- "polymer_entities.rcsb_target_cofactors.resource_name",
1272
- "polymer_entities.rcsb_target_cofactors.resource_version"
1273
- ]
1509
+ "fields": {
1510
+ "search_fields": {
1511
+ "pdb_id": [
1512
+ "rcsb_entry_info.entry_id"
1513
+ ]
1514
+ },
1515
+ "return_fields": [
1516
+ "refine.ls_R_factor_R_work",
1517
+ "refine.ls_R_factor_R_free",
1518
+ "refine.occupancy_max",
1519
+ "refine.occupancy_min",
1520
+ "refine.pdbx_overall_phase_error",
1521
+ "refine.solvent_model_param_bsol",
1522
+ "refine.solvent_model_param_ksol"
1523
+ ]
1524
+ }
1525
+ },
1526
+ {
1527
+ "name": "get_target_cofactor_info",
1528
+ "description": "Retrieve essential cofactor information for a given target including cofactor IDs, mechanism of action, literature references, and resource metadata.",
1529
+ "label": [
1530
+ "Target",
1531
+ "Cofactor",
1532
+ "Mechanism",
1533
+ "PubMed",
1534
+ "Patent"
1535
+ ],
1536
+ "type": "RCSBTool",
1537
+ "input_type": "entry",
1538
+ "parameter": {
1539
+ "type": "object",
1540
+ "properties": {
1541
+ "pdb_id": {
1542
+ "type": "string",
1543
+ "description": "Target ID or entity identifier (e.g., UniProt ID or internal target id)"
1274
1544
  }
1545
+ },
1546
+ "required": [
1547
+ "pdb_id"
1548
+ ]
1275
1549
  },
1276
- {
1277
- "name": "get_chem_comp_audit_info",
1278
- "description": "Fetch audit history for a chemical component: action type, date, details, ordinal, and processing site.",
1279
- "label": ["Comp ID", "Action Type", "Date", "Details", "Ordinal", "Processing Site"],
1280
- "type": "RCSBTool",
1281
- "input_type": "entry",
1282
- "parameter": {
1283
- "type": "object",
1284
- "properties": {
1285
- "pdb_id": {
1286
- "type": "string",
1287
- "description": "Chemical component ID to retrieve audit info for",
1288
- "required": true
1289
- }
1290
- }
1291
- },
1292
- "fields": {
1293
- "search_fields": {
1294
- "pdb_id": ["nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.comp_id"]
1295
- },
1296
- "return_fields": [
1297
- "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.comp_id",
1298
- "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.action_type",
1299
- "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.date",
1300
- "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.details",
1301
- "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.ordinal"
1550
+ "fields": {
1551
+ "search_fields": {
1552
+ "pdb_id": [
1553
+ "rcsb_target_cofactors.target_resource_id"
1302
1554
  ]
1555
+ },
1556
+ "return_fields": [
1557
+ "polymer_entities.rcsb_target_cofactors.cofactor_prd_id",
1558
+ "polymer_entities.rcsb_target_cofactors.cofactor_resource_id",
1559
+ "polymer_entities.rcsb_target_cofactors.mechanism_of_action",
1560
+ "polymer_entities.rcsb_target_cofactors.neighbor_flag",
1561
+ "polymer_entities.rcsb_target_cofactors.patent_nos",
1562
+ "polymer_entities.rcsb_target_cofactors.pubmed_ids",
1563
+ "polymer_entities.rcsb_target_cofactors.resource_name",
1564
+ "polymer_entities.rcsb_target_cofactors.resource_version"
1565
+ ]
1566
+ }
1567
+ },
1568
+ {
1569
+ "name": "get_chem_comp_audit_info",
1570
+ "description": "Fetch audit history for a chemical component: action type, date, details, ordinal, and processing site.",
1571
+ "label": [
1572
+ "Comp ID",
1573
+ "Action Type",
1574
+ "Date",
1575
+ "Details",
1576
+ "Ordinal",
1577
+ "Processing Site"
1578
+ ],
1579
+ "type": "RCSBTool",
1580
+ "input_type": "entry",
1581
+ "parameter": {
1582
+ "type": "object",
1583
+ "properties": {
1584
+ "pdb_id": {
1585
+ "type": "string",
1586
+ "description": "Chemical component ID to retrieve audit info for"
1303
1587
  }
1588
+ },
1589
+ "required": [
1590
+ "pdb_id"
1591
+ ]
1304
1592
  },
1305
- {
1306
- "name": "get_chem_comp_charge_and_ambiguity",
1307
- "description": "Retrieve the formal charge and ambiguity flag of a chemical component.",
1308
- "label": ["Comp ID", "Formal Charge", "Ambiguous Flag"],
1309
- "type": "RCSBTool",
1310
- "input_type": "entry",
1311
- "parameter": {
1312
- "type": "object",
1313
- "properties": {
1314
- "pdb_id": {
1315
- "type": "string",
1316
- "description": "Chemical component ID to query charge and ambiguity",
1317
- "required": true
1318
- }
1319
- }
1320
- },
1321
- "fields": {
1322
- "search_fields": {
1323
- "pdb_id": ["nonpolymer_entities.nonpolymer_comp.chem_comp.id"]
1324
- },
1325
- "return_fields": [
1326
- "nonpolymer_entities.nonpolymer_comp.chem_comp.id",
1327
- "nonpolymer_entities.nonpolymer_comp.chem_comp.pdbx_formal_charge",
1328
- "nonpolymer_entities.nonpolymer_comp.chem_comp.pdbx_ambiguous_flag"
1329
- ]
1593
+ "fields": {
1594
+ "search_fields": {
1595
+ "pdb_id": [
1596
+ "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.comp_id"
1597
+ ]
1598
+ },
1599
+ "return_fields": [
1600
+ "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.comp_id",
1601
+ "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.action_type",
1602
+ "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.date",
1603
+ "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.details",
1604
+ "nonpolymer_entities.nonpolymer_comp.pdbx_chem_comp_audit.ordinal"
1605
+ ]
1606
+ }
1607
+ },
1608
+ {
1609
+ "name": "get_chem_comp_charge_and_ambiguity",
1610
+ "description": "Retrieve the formal charge and ambiguity flag of a chemical component.",
1611
+ "label": [
1612
+ "Comp ID",
1613
+ "Formal Charge",
1614
+ "Ambiguous Flag"
1615
+ ],
1616
+ "type": "RCSBTool",
1617
+ "input_type": "entry",
1618
+ "parameter": {
1619
+ "type": "object",
1620
+ "properties": {
1621
+ "pdb_id": {
1622
+ "type": "string",
1623
+ "description": "Chemical component ID to query charge and ambiguity"
1330
1624
  }
1625
+ },
1626
+ "required": [
1627
+ "pdb_id"
1628
+ ]
1629
+ },
1630
+ "fields": {
1631
+ "search_fields": {
1632
+ "pdb_id": [
1633
+ "nonpolymer_entities.nonpolymer_comp.chem_comp.id"
1634
+ ]
1635
+ },
1636
+ "return_fields": [
1637
+ "nonpolymer_entities.nonpolymer_comp.chem_comp.id",
1638
+ "nonpolymer_entities.nonpolymer_comp.chem_comp.pdbx_formal_charge",
1639
+ "nonpolymer_entities.nonpolymer_comp.chem_comp.pdbx_ambiguous_flag"
1640
+ ]
1331
1641
  }
1642
+ }
1332
1643
  ]