初次提交

sci_mcp/__init__.py

@@ -0,0 +1,38 @@
+from .core.llm_tools import llm_tool,get_all_tools, get_all_tool_schemas, get_domain_tools, get_domain_tool_schemas
+
+#general_mcp
+#from .general_mcp.searxng_query.searxng_query_tools import search_online
+
+# #material_mcp
+from .material_mcp.mp_query.mp_query_tools import search_crystal_structures_from_materials_project,search_material_property_from_materials_project
+from .material_mcp.oqmd_query.oqmd_query_tools import query_material_from_OQMD
+from .material_mcp.knowledge_base_query.retrieval_from_knowledge_base_tools import retrieval_from_knowledge_base
+
+from .material_mcp.mattersim_pred.property_pred_tools import predict_properties_MatterSim
+from .material_mcp.mattergen_gen.material_gen_tools import generate_material_MatterGen
+from .material_mcp.fairchem_structure_opt.structure_opt_tools import optimize_crystal_structure_FairChem
+from .material_mcp.pymatgen_cal.pymatgen_cal_tools import calculate_density_Pymatgen,get_element_composition_Pymatgen,calculate_symmetry_Pymatgen
+from .material_mcp.matgl_tools.matgl_tools import relax_crystal_structure_M3GNet,predict_formation_energy_M3GNet,run_molecular_dynamics_M3GNet,calculate_single_point_energy_M3GNet
+#chemistry_mcp
+from .chemistry_mcp.pubchem_tools.pubchem_tools import search_advanced_pubchem
+from .chemistry_mcp.rdkit_tools.rdkit_tools import (
+    calculate_molecular_properties_rdkit,
+    calculate_drug_likeness_rdkit,
+    calculate_topological_descriptors_rdkit,
+    generate_molecular_fingerprints_rdkit,
+    calculate_molecular_similarity_rdkit,
+    analyze_molecular_structure_rdkit,
+    generate_molecular_conformer_rdkit,
+    identify_scaffolds_rdkit,
+    convert_between_chemical_formats_rdkit,
+    standardize_molecule_rdkit,
+    enumerate_stereoisomers_rdkit,
+    perform_substructure_search_rdkit
+)
+from .chemistry_mcp.rxn_tools.rxn_tools import (
+    predict_reaction_outcome_rxn,
+    predict_reaction_topn_rxn,
+    predict_reaction_properties_rxn,
+    extract_reaction_actions_rxn
+)
+__all__ = ["llm_tool", "get_all_tools", "get_all_tool_schemas", "get_domain_tools", "get_domain_tool_schemas"]