@delta-infra/cli 1.1.19 → 1.1.23
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +511 -520
- package/checksums.txt +5 -5
- package/package.json +1 -1
- package/scripts/install-wizard.js +689 -688
- package/scripts/install.js +442 -442
- package/scripts/run.js +65 -65
- package/skills/delta-protein/AGENTS.md +72 -72
- package/skills/delta-protein/SKILL.md +388 -388
- package/skills/delta-protein/agents/openai.yaml +3 -3
- package/skills/delta-protein/references/bfitter.md +63 -63
- package/skills/delta-protein/references/catapro_predict.md +62 -62
- package/skills/delta-protein/references/catpred_predict.md +64 -64
- package/skills/delta-protein/references/caver_tunnel_analyze.md +62 -62
- package/skills/delta-protein/references/consensus_mutation.md +60 -60
- package/skills/delta-protein/references/consurf_predict.md +66 -66
- package/skills/delta-protein/references/crop_sequence.md +68 -68
- package/skills/delta-protein/references/dock.md +81 -81
- package/skills/delta-protein/references/dock_score.md +69 -69
- package/skills/delta-protein/references/easifa_predict_active_site.md +69 -69
- package/skills/delta-protein/references/ephod_predict_mutation.md +65 -65
- package/skills/delta-protein/references/ephod_predict_protein.md +60 -60
- package/skills/delta-protein/references/esmfold2_predict.md +66 -66
- package/skills/delta-protein/references/evcouplings_mutation.md +63 -63
- package/skills/delta-protein/references/fasta_to_sequence.md +58 -58
- package/skills/delta-protein/references/foldseek.md +60 -60
- package/skills/delta-protein/references/generate_msa.md +60 -60
- package/skills/delta-protein/references/interpro_analyze.md +62 -62
- package/skills/delta-protein/references/mpnn_design_sequence.md +70 -70
- package/skills/delta-protein/references/multievolve.md +72 -72
- package/skills/delta-protein/references/pisa_query.md +69 -69
- package/skills/delta-protein/references/plip_analyze.md +64 -64
- package/skills/delta-protein/references/pocket_prediction.md +62 -62
- package/skills/delta-protein/references/protein_design.md +64 -64
- package/skills/delta-protein/references/protein_evolution.md +76 -76
- package/skills/delta-protein/references/protein_sol_predict_mutation.md +65 -65
- package/skills/delta-protein/references/protein_sol_predict_protein.md +60 -60
- package/skills/delta-protein/references/protenix.md +65 -65
- package/skills/delta-protein/references/protrek_search.md +89 -89
- package/skills/delta-protein/references/pubchem_search.md +67 -67
- package/skills/delta-protein/references/pubmed_search.md +78 -78
- package/skills/delta-protein/references/reap_design_primer.md +68 -68
- package/skills/delta-protein/references/rfd3_design.md +64 -64
- package/skills/delta-protein/references/structure_to_sequence.md +60 -60
- package/skills/delta-protein/references/summarize_result.md +67 -67
- package/skills/delta-protein/references/surface_charge.md +83 -83
- package/skills/delta-protein/references/uniprot_batch_query.md +62 -62
- package/skills/delta-protein/references/uniprot_query.md +63 -63
- package/skills/delta-protein/references/zero_shot_mutant_candidates.md +75 -75
- package/skills/delta-protein/scripts/gen_references.py +166 -166
- package/skills/delta-protein/scripts/output_metadata.json +274 -274
- package/skills/delta-sandbox/SKILL.md +388 -388
- package/skills/delta-sandbox/agents/openai.yaml +4 -4
- package/skills/delta-sandbox/references/commands.md +71 -58
- package/skills/delta-sandbox/references/lifecycle.md +101 -100
- package/skills/delta-sandbox/references/recipes.md +138 -138
- package/skills/delta-science/AGENTS.md +47 -47
- package/skills/delta-science/SKILL.md +227 -227
- package/skills/delta-science/agents/openai.yaml +4 -4
- package/skills/delta-science/references/antbo.md +105 -105
- package/skills/delta-science/references/delta-bo.md +92 -92
- package/skills/delta-science/references/gsasii.md +118 -118
- package/skills/delta-science/references/lammps.md +68 -68
- package/skills/delta-science/references/ldm-bo.md +132 -132
- package/skills/delta-science/references/materials-design.md +130 -130
- package/skills/delta-science/references/pubchem.md +128 -128
- package/skills/delta-science/references/pymatgen.md +69 -69
- package/skills/delta-science/references/qe.md +134 -134
- package/skills/delta-science/references/rdkit.md +141 -141
- package/skills/delta-science/references/strbo.md +95 -95
- package/skills/delta-science/references/synbo.md +201 -201
- package/skills/delta-science/references/xrd.md +154 -170
- package/skills/delta-science/scripts/catalog.py +92 -92
- package/skills/delta-science/scripts/generated_catalog.py +69 -69
- package/skills/delta-science/scripts/invoke.py +346 -346
- package/skills/delta-shared/SKILL.md +115 -113
- package/skills/delta-shared/agents/openai.yaml +4 -4
- package/skills/manifest.json +20 -20
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# Mutant Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_mutation`)
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This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
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called via `delta-cli science invoke`; the business response described below lives
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under the CLI top-level `data` — read fields as documented in this file, do not
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recursively search. This file only documents the endpoint schema; it does not
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authorize direct HTTP. Endpoint names are authoritative as returned by
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`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
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guess, truncate, or alias.
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## Overview
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Predict the solubility of mutant proteins.
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- Input: `protein_sequence`/`sequence_file`/`structure_file` + `mutant_list`/`mutant_list_file`
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- Optional: `chain` (A), `min_sol` (-1.0)
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- Output: solubility prediction results per mutant `download_url`
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## Invocation
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```text
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delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_mutation --data JSON
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```
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Required input groups (at least one per group; all groups must be satisfied):
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- `protein_sequence` / `sequence_file` / `structure_file`
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Request fields:
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| Field | Description | Default |
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| `protein_sequence` | | - |
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| `sequence_file` | FASTA/FA | - |
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| `structure_file` | PDB/CIF | - |
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| `chain` | Protein chain identifier, default A | A |
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| `mutant_list` | Mutation list | [] |
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| `mutant_list_file` | CSV/XLSX mutation list file | - |
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| `min_sol` | Minimum solubility threshold, default -1.0 | -1.0 |
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## Response
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- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
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- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
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- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
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`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
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do not treat file contents as ordinary JSON results.
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## Output Projection
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> Verification status: derived from ToolSpec/agent templates; pending live calibration
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- Projection content: Solubility score per mutant and change trend; flag mutations likely to affect solubility
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- Presentation form: Text/table
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- Downstream reuse: -
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## Output Template
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- Title: **Mutant solubility prediction result**
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- Lead with the conclusion: solubility score/change trend, flagging mutations likely to affect solubility
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- Add details to the "Result files & downloads" section
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## Boundaries & Failure Modes
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- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
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- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
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- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
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# Mutant Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_mutation`)
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This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
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called via `delta-cli science invoke`; the business response described below lives
|
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under the CLI top-level `data` — read fields as documented in this file, do not
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recursively search. This file only documents the endpoint schema; it does not
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authorize direct HTTP. Endpoint names are authoritative as returned by
|
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`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
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guess, truncate, or alias.
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+
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## Overview
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Predict the solubility of mutant proteins.
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- Input: `protein_sequence`/`sequence_file`/`structure_file` + `mutant_list`/`mutant_list_file`
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- Optional: `chain` (A), `min_sol` (-1.0)
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- Output: solubility prediction results per mutant `download_url`
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## Invocation
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```text
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delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_mutation --data JSON
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```
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Required input groups (at least one per group; all groups must be satisfied):
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- `protein_sequence` / `sequence_file` / `structure_file`
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Request fields:
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| Field | Description | Default |
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|---|---|---|
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| `protein_sequence` | | - |
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| `sequence_file` | FASTA/FA | - |
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| `structure_file` | PDB/CIF | - |
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| `chain` | Protein chain identifier, default A | A |
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| `mutant_list` | Mutation list | [] |
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| `mutant_list_file` | CSV/XLSX mutation list file | - |
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| `min_sol` | Minimum solubility threshold, default -1.0 | -1.0 |
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## Response
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- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
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- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
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- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
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`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
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do not treat file contents as ordinary JSON results.
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## Output Projection
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> Verification status: derived from ToolSpec/agent templates; pending live calibration
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- Projection content: Solubility score per mutant and change trend; flag mutations likely to affect solubility
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- Presentation form: Text/table
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- Downstream reuse: -
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## Output Template
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- Title: **Mutant solubility prediction result**
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- Lead with the conclusion: solubility score/change trend, flagging mutations likely to affect solubility
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- Add details to the "Result files & downloads" section
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## Boundaries & Failure Modes
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- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
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- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
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- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
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# Protein Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_protein`)
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This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
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called via `delta-cli science invoke`; the business response described below lives
|
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-
under the CLI top-level `data` — read fields as documented in this file, do not
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6
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-
recursively search. This file only documents the endpoint schema; it does not
|
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7
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-
authorize direct HTTP. Endpoint names are authoritative as returned by
|
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8
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-
`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
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guess, truncate, or alias.
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## Overview
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Predict protein solubility and isoelectric point (pI).
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- Input: `protein_list` / `protein_list_file` (choose one)
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- Important: `protein_list_file` must be a `.fasta/.fa/.csv/.xlsx` URL; never pass structure files
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- Output: solubility and pI results `download_url`
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## Invocation
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```text
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delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_protein --data JSON
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```
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Required input groups (at least one per group; all groups must be satisfied):
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- `protein_list` / `protein_list_file`
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Request fields:
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| Field | Description | Default |
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| `protein_list` | List of single or multiple one-letter amino-acid sequences | [] |
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| `protein_list_file` | FASTA/FA/CSV/XLSX sequence file | - |
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## Response
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- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
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38
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-
- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
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- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
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`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
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do not treat file contents as ordinary JSON results.
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## Output Projection
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> Verification status: derived from ToolSpec/agent templates; pending live calibration
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- Projection content: Protein solubility and isoelectric point pI (download_url)
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- Presentation form: Text
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- Downstream reuse: -
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## Output Template
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- Title: **Protein solubility prediction result**
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- Lead with the conclusion: predicted solubility trend and pI
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- Add details to the "Result files & downloads" section
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## Boundaries & Failure Modes
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- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
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- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
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- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
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# Protein Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_protein`)
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3
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This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
|
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4
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+
called via `delta-cli science invoke`; the business response described below lives
|
|
5
|
+
under the CLI top-level `data` — read fields as documented in this file, do not
|
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6
|
+
recursively search. This file only documents the endpoint schema; it does not
|
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7
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+
authorize direct HTTP. Endpoint names are authoritative as returned by
|
|
8
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+
`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
|
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9
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+
guess, truncate, or alias.
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10
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+
|
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11
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+
## Overview
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12
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+
|
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13
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Predict protein solubility and isoelectric point (pI).
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14
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+
- Input: `protein_list` / `protein_list_file` (choose one)
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15
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+
- Important: `protein_list_file` must be a `.fasta/.fa/.csv/.xlsx` URL; never pass structure files
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- Output: solubility and pI results `download_url`
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## Invocation
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```text
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delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_protein --data JSON
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```
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Required input groups (at least one per group; all groups must be satisfied):
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+
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26
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- `protein_list` / `protein_list_file`
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Request fields:
|
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| Field | Description | Default |
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|---|---|---|
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| `protein_list` | List of single or multiple one-letter amino-acid sequences | [] |
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| `protein_list_file` | FASTA/FA/CSV/XLSX sequence file | - |
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## Response
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+
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- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
|
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+
- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
|
|
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|
+
- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
|
|
40
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`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
|
|
41
|
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do not treat file contents as ordinary JSON results.
|
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+
|
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+
## Output Projection
|
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> Verification status: derived from ToolSpec/agent templates; pending live calibration
|
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+
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- Projection content: Protein solubility and isoelectric point pI (download_url)
|
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- Presentation form: Text
|
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|
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- Downstream reuse: -
|
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|
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## Output Template
|
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- Title: **Protein solubility prediction result**
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- Lead with the conclusion: predicted solubility trend and pI
|
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- Add details to the "Result files & downloads" section
|
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+
|
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## Boundaries & Failure Modes
|
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- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
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- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
|
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- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
|
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61
61
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- On failure, report a short summary of the CLI's raw error; do not blindly retry after remote computation timeouts (the outcome may be unknown because the task may already have happened).
|
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@@ -1,66 +1,66 @@
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1
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-
# Protein Structure Prediction (Protenix) (`huada_protein_tools` / `protenix`)
|
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-
|
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3
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This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
|
|
4
|
-
called via `delta-cli science invoke`; the business response described below lives
|
|
5
|
-
under the CLI top-level `data` — read fields as documented in this file, do not
|
|
6
|
-
recursively search. This file only documents the endpoint schema; it does not
|
|
7
|
-
authorize direct HTTP. Endpoint names are authoritative as returned by
|
|
8
|
-
`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
|
|
9
|
-
guess, truncate, or alias.
|
|
10
|
-
|
|
11
|
-
## Overview
|
|
12
|
-
|
|
13
|
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Predict the three-dimensional structure of a protein with the Protenix model.
|
|
14
|
-
- Input: `protein_sequence` / `sequence_file` (choose one)
|
|
15
|
-
- Optional: `use_msa` (false)
|
|
16
|
-
- Output: predicted structure file (PDB) `download_url`
|
|
17
|
-
|
|
18
|
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## Invocation
|
|
19
|
-
|
|
20
|
-
```text
|
|
21
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-
delta-cli science invoke --tool huada_protein_tools --endpoint protenix --data JSON
|
|
22
|
-
```
|
|
23
|
-
|
|
24
|
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Required input groups (at least one per group; all groups must be satisfied):
|
|
25
|
-
|
|
26
|
-
- `protein_sequence` / `sequence_file`
|
|
27
|
-
|
|
28
|
-
Server-side default parameters:
|
|
29
|
-
|
|
30
|
-
- `use_msa` = `false`
|
|
31
|
-
|
|
32
|
-
Request fields:
|
|
33
|
-
|
|
34
|
-
| Field | Description | Default |
|
|
35
|
-
|---|---|---|
|
|
36
|
-
| `protein_sequence` | | - |
|
|
37
|
-
| `sequence_file` | FASTA/FA | - |
|
|
38
|
-
| `use_msa` | Whether to use multiple sequence alignment | false |
|
|
39
|
-
|
|
40
|
-
## Response
|
|
41
|
-
|
|
42
|
-
- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
|
|
43
|
-
- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
|
|
44
|
-
- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
|
|
45
|
-
`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
|
|
46
|
-
do not treat file contents as ordinary JSON results.
|
|
47
|
-
|
|
48
|
-
## Output Projection
|
|
49
|
-
|
|
50
|
-
> Verification status: verified by a real `delta-cli` invocation
|
|
51
|
-
|
|
52
|
-
- Projection content: Predicted structure download_url (.cif/.pdb) with confidence: plddt, ptm, gpde, num_recycles, has_clash
|
|
53
|
-
- Presentation form: Structure file link + confidence text
|
|
54
|
-
- Downstream reuse: structure can serve as downstream structure_file, or extract the sequence first via structure_to_sequence and use as protein_sequence
|
|
55
|
-
## Output Template
|
|
56
|
-
|
|
57
|
-
- Title: **Protenix structure prediction result**
|
|
58
|
-
- Lead with the conclusion: prediction done + confidence (plddt/ptm/gpde), num_recycles, clash status
|
|
59
|
-
- Add the structure file link to the "Result files & downloads" section: `[Protenix structure prediction result file](download_url)`
|
|
60
|
-
|
|
61
|
-
## Boundaries & Failure Modes
|
|
62
|
-
|
|
63
|
-
- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
|
|
64
|
-
- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
|
|
65
|
-
- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
|
|
1
|
+
# Protein Structure Prediction (Protenix) (`huada_protein_tools` / `protenix`)
|
|
2
|
+
|
|
3
|
+
This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
|
|
4
|
+
called via `delta-cli science invoke`; the business response described below lives
|
|
5
|
+
under the CLI top-level `data` — read fields as documented in this file, do not
|
|
6
|
+
recursively search. This file only documents the endpoint schema; it does not
|
|
7
|
+
authorize direct HTTP. Endpoint names are authoritative as returned by
|
|
8
|
+
`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
|
|
9
|
+
guess, truncate, or alias.
|
|
10
|
+
|
|
11
|
+
## Overview
|
|
12
|
+
|
|
13
|
+
Predict the three-dimensional structure of a protein with the Protenix model.
|
|
14
|
+
- Input: `protein_sequence` / `sequence_file` (choose one)
|
|
15
|
+
- Optional: `use_msa` (false)
|
|
16
|
+
- Output: predicted structure file (PDB) `download_url`
|
|
17
|
+
|
|
18
|
+
## Invocation
|
|
19
|
+
|
|
20
|
+
```text
|
|
21
|
+
delta-cli science invoke --tool huada_protein_tools --endpoint protenix --data JSON
|
|
22
|
+
```
|
|
23
|
+
|
|
24
|
+
Required input groups (at least one per group; all groups must be satisfied):
|
|
25
|
+
|
|
26
|
+
- `protein_sequence` / `sequence_file`
|
|
27
|
+
|
|
28
|
+
Server-side default parameters:
|
|
29
|
+
|
|
30
|
+
- `use_msa` = `false`
|
|
31
|
+
|
|
32
|
+
Request fields:
|
|
33
|
+
|
|
34
|
+
| Field | Description | Default |
|
|
35
|
+
|---|---|---|
|
|
36
|
+
| `protein_sequence` | | - |
|
|
37
|
+
| `sequence_file` | FASTA/FA | - |
|
|
38
|
+
| `use_msa` | Whether to use multiple sequence alignment | false |
|
|
39
|
+
|
|
40
|
+
## Response
|
|
41
|
+
|
|
42
|
+
- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
|
|
43
|
+
- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
|
|
44
|
+
- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
|
|
45
|
+
`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
|
|
46
|
+
do not treat file contents as ordinary JSON results.
|
|
47
|
+
|
|
48
|
+
## Output Projection
|
|
49
|
+
|
|
50
|
+
> Verification status: verified by a real `delta-cli` invocation
|
|
51
|
+
|
|
52
|
+
- Projection content: Predicted structure download_url (.cif/.pdb) with confidence: plddt, ptm, gpde, num_recycles, has_clash
|
|
53
|
+
- Presentation form: Structure file link + confidence text
|
|
54
|
+
- Downstream reuse: structure can serve as downstream structure_file, or extract the sequence first via structure_to_sequence and use as protein_sequence
|
|
55
|
+
## Output Template
|
|
56
|
+
|
|
57
|
+
- Title: **Protenix structure prediction result**
|
|
58
|
+
- Lead with the conclusion: prediction done + confidence (plddt/ptm/gpde), num_recycles, clash status
|
|
59
|
+
- Add the structure file link to the "Result files & downloads" section: `[Protenix structure prediction result file](download_url)`
|
|
60
|
+
|
|
61
|
+
## Boundaries & Failure Modes
|
|
62
|
+
|
|
63
|
+
- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
|
|
64
|
+
- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
|
|
65
|
+
- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
|
|
66
66
|
- On failure, report a short summary of the CLI's raw error; do not blindly retry after remote computation timeouts (the outcome may be unknown because the task may already have happened).
|
|
@@ -1,90 +1,90 @@
|
|
|
1
|
-
# ProTrek API Search (`huada_protein_tools` / `protrek_search`)
|
|
2
|
-
|
|
3
|
-
This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
|
|
4
|
-
called via `delta-cli science invoke`; the business response described below lives
|
|
5
|
-
under the CLI top-level `data` — read fields as documented in this file, do not
|
|
6
|
-
recursively search. This file only documents the endpoint schema; it does not
|
|
7
|
-
authorize direct HTTP. Endpoint names are authoritative as returned by
|
|
8
|
-
`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
|
|
9
|
-
guess, truncate, or alias.
|
|
10
|
-
|
|
11
|
-
## Overview
|
|
12
|
-
|
|
13
|
-
Open-ended protein retrieval (text/sequence/structure) across multiple databases
|
|
14
|
-
with the ProTrek protein search API.
|
|
15
|
-
- Typical scenarios:
|
|
16
|
-
- Search related proteins by functional/reaction/family descriptions in protein
|
|
17
|
-
databases (`input_type=text`).
|
|
18
|
-
- Search similar proteins by sequence (`input_type=sequence`).
|
|
19
|
-
- Search similar structures by structure (`input_type=structure`).
|
|
20
|
-
- Not for: exact metadata queries of a known UniProt accession / UniParc ID / gene
|
|
21
|
-
name / protein name (use `uniprot_query` for those).
|
|
22
|
-
- Optional parameters: `input_type` (text/sequence/structure), `query_type`
|
|
23
|
-
(sequence/structure), `topk` (10), `db` (Swiss-Prot), `protein_sequence`,
|
|
24
|
-
`sequence_file`, `structure_file`, `chain` (A), `text`
|
|
25
|
-
- `query_type` defaults to `sequence`;
|
|
26
|
-
- when the user mentions "structure search / structure / 3D structure", choose `structure`;
|
|
27
|
-
- `input_type` is inferred from whether a sequence/structure file is provided; when
|
|
28
|
-
neither is provided, `input_type` is `text`;
|
|
29
|
-
- the `text` parameter is specifically for functional/reaction/family
|
|
30
|
-
description-style text searches;
|
|
31
|
-
- Supported databases: with `query_type=sequence`, Swiss-Prot/UniRef50/Uncharacterized/OMG_prot50/PDB/GOPC/NCBI/MGnify/OMG are supported; with `query_type=structure`, only PDB
|
|
32
|
-
|
|
33
|
-
## Invocation
|
|
34
|
-
|
|
35
|
-
```text
|
|
36
|
-
delta-cli science invoke --tool huada_protein_tools --endpoint protrek_search --data JSON
|
|
37
|
-
```
|
|
38
|
-
|
|
39
|
-
Required input groups (at least one per group; all groups must be satisfied):
|
|
40
|
-
|
|
41
|
-
- `protein_sequence` / `sequence_file` / `structure_file` / `text`
|
|
42
|
-
|
|
43
|
-
Server-side default parameters:
|
|
44
|
-
|
|
45
|
-
- `input_type` = `sequence`
|
|
46
|
-
- `query_type` = `sequence`
|
|
47
|
-
- `topk` = `10`
|
|
48
|
-
- `db` = `Swiss-Prot`
|
|
49
|
-
|
|
50
|
-
Request fields:
|
|
51
|
-
|
|
52
|
-
| Field | Description | Default |
|
|
53
|
-
|---|---|---|
|
|
54
|
-
| `input_type` | Input type: text/sequence/structure; inferred from whether a sequence/structure file is provided, text when neither | sequence |
|
|
55
|
-
| `query_type` | Query type: sequence/structure; default sequence; choose structure when "structure search" is mentioned | sequence |
|
|
56
|
-
| `topk` | Number of results to return, default 10 | 10 |
|
|
57
|
-
| `db` | Database name or list, default Swiss-Prot; with query_type=sequence supports ['Swiss-Prot', 'UniRef50', 'Uncharacterized', 'OMG_prot50', 'PDB', 'GOPC', 'NCBI', 'MGnify', 'OMG']; with query_type=structure only PDB | Swiss-Prot |
|
|
58
|
-
| `protein_sequence` | | - |
|
|
59
|
-
| `sequence_file` | FASTA/FA | - |
|
|
60
|
-
| `structure_file` | PDB/CIF | - |
|
|
61
|
-
| `chain` | Protein chain identifier, default A | A |
|
|
62
|
-
| `text` | Core search description when input_type=text, e.g. function/reaction/family; translate to English | - |
|
|
63
|
-
|
|
64
|
-
## Response
|
|
65
|
-
|
|
66
|
-
- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
|
|
67
|
-
- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
|
|
68
|
-
- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
|
|
69
|
-
`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
|
|
70
|
-
do not treat file contents as ordinary JSON results.
|
|
71
|
-
|
|
72
|
-
## Output Projection
|
|
73
|
-
|
|
74
|
-
> Verification status: derived from ToolSpec/agent templates; pending live calibration
|
|
75
|
-
|
|
76
|
-
- Projection content: Hit protein entries, similarity and functional information
|
|
77
|
-
- Presentation form: Hit list text/table
|
|
78
|
-
- Downstream reuse: for known targets with metadata use uniprot_query; this endpoint is for open-ended retrieval
|
|
79
|
-
## Output Template
|
|
80
|
-
|
|
81
|
-
- Title: **ProTrek database search result**
|
|
82
|
-
- Lead with the conclusion: number of hit protein entries; list similarity per hit (score vs query) and functional information
|
|
83
|
-
- For structure/sequence search, state the retrieval mode (query_type/input_type)
|
|
84
|
-
|
|
85
|
-
## Boundaries & Failure Modes
|
|
86
|
-
|
|
87
|
-
- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
|
|
88
|
-
- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
|
|
89
|
-
- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
|
|
1
|
+
# ProTrek API Search (`huada_protein_tools` / `protrek_search`)
|
|
2
|
+
|
|
3
|
+
This endpoint is a real endpoint of the `huada_protein_tools` tool. It can only be
|
|
4
|
+
called via `delta-cli science invoke`; the business response described below lives
|
|
5
|
+
under the CLI top-level `data` — read fields as documented in this file, do not
|
|
6
|
+
recursively search. This file only documents the endpoint schema; it does not
|
|
7
|
+
authorize direct HTTP. Endpoint names are authoritative as returned by
|
|
8
|
+
`delta-cli science endpoints list huada_protein_tools`; use them verbatim — never
|
|
9
|
+
guess, truncate, or alias.
|
|
10
|
+
|
|
11
|
+
## Overview
|
|
12
|
+
|
|
13
|
+
Open-ended protein retrieval (text/sequence/structure) across multiple databases
|
|
14
|
+
with the ProTrek protein search API.
|
|
15
|
+
- Typical scenarios:
|
|
16
|
+
- Search related proteins by functional/reaction/family descriptions in protein
|
|
17
|
+
databases (`input_type=text`).
|
|
18
|
+
- Search similar proteins by sequence (`input_type=sequence`).
|
|
19
|
+
- Search similar structures by structure (`input_type=structure`).
|
|
20
|
+
- Not for: exact metadata queries of a known UniProt accession / UniParc ID / gene
|
|
21
|
+
name / protein name (use `uniprot_query` for those).
|
|
22
|
+
- Optional parameters: `input_type` (text/sequence/structure), `query_type`
|
|
23
|
+
(sequence/structure), `topk` (10), `db` (Swiss-Prot), `protein_sequence`,
|
|
24
|
+
`sequence_file`, `structure_file`, `chain` (A), `text`
|
|
25
|
+
- `query_type` defaults to `sequence`;
|
|
26
|
+
- when the user mentions "structure search / structure / 3D structure", choose `structure`;
|
|
27
|
+
- `input_type` is inferred from whether a sequence/structure file is provided; when
|
|
28
|
+
neither is provided, `input_type` is `text`;
|
|
29
|
+
- the `text` parameter is specifically for functional/reaction/family
|
|
30
|
+
description-style text searches;
|
|
31
|
+
- Supported databases: with `query_type=sequence`, Swiss-Prot/UniRef50/Uncharacterized/OMG_prot50/PDB/GOPC/NCBI/MGnify/OMG are supported; with `query_type=structure`, only PDB
|
|
32
|
+
|
|
33
|
+
## Invocation
|
|
34
|
+
|
|
35
|
+
```text
|
|
36
|
+
delta-cli science invoke --tool huada_protein_tools --endpoint protrek_search --data JSON
|
|
37
|
+
```
|
|
38
|
+
|
|
39
|
+
Required input groups (at least one per group; all groups must be satisfied):
|
|
40
|
+
|
|
41
|
+
- `protein_sequence` / `sequence_file` / `structure_file` / `text`
|
|
42
|
+
|
|
43
|
+
Server-side default parameters:
|
|
44
|
+
|
|
45
|
+
- `input_type` = `sequence`
|
|
46
|
+
- `query_type` = `sequence`
|
|
47
|
+
- `topk` = `10`
|
|
48
|
+
- `db` = `Swiss-Prot`
|
|
49
|
+
|
|
50
|
+
Request fields:
|
|
51
|
+
|
|
52
|
+
| Field | Description | Default |
|
|
53
|
+
|---|---|---|
|
|
54
|
+
| `input_type` | Input type: text/sequence/structure; inferred from whether a sequence/structure file is provided, text when neither | sequence |
|
|
55
|
+
| `query_type` | Query type: sequence/structure; default sequence; choose structure when "structure search" is mentioned | sequence |
|
|
56
|
+
| `topk` | Number of results to return, default 10 | 10 |
|
|
57
|
+
| `db` | Database name or list, default Swiss-Prot; with query_type=sequence supports ['Swiss-Prot', 'UniRef50', 'Uncharacterized', 'OMG_prot50', 'PDB', 'GOPC', 'NCBI', 'MGnify', 'OMG']; with query_type=structure only PDB | Swiss-Prot |
|
|
58
|
+
| `protein_sequence` | | - |
|
|
59
|
+
| `sequence_file` | FASTA/FA | - |
|
|
60
|
+
| `structure_file` | PDB/CIF | - |
|
|
61
|
+
| `chain` | Protein chain identifier, default A | A |
|
|
62
|
+
| `text` | Core search description when input_type=text, e.g. function/reaction/family; translate to English | - |
|
|
63
|
+
|
|
64
|
+
## Response
|
|
65
|
+
|
|
66
|
+
- CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
|
|
67
|
+
- Server-side contract: `status` (success/error/partial), `message`, `tool_type`, `resultjson`, `download_url`; some endpoints also return `total_count`. `resultjson` may be a single object or an array — read only the keys documented in this file, do not recursively search.
|
|
68
|
+
- Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
|
|
69
|
+
`delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
|
|
70
|
+
do not treat file contents as ordinary JSON results.
|
|
71
|
+
|
|
72
|
+
## Output Projection
|
|
73
|
+
|
|
74
|
+
> Verification status: derived from ToolSpec/agent templates; pending live calibration
|
|
75
|
+
|
|
76
|
+
- Projection content: Hit protein entries, similarity and functional information
|
|
77
|
+
- Presentation form: Hit list text/table
|
|
78
|
+
- Downstream reuse: for known targets with metadata use uniprot_query; this endpoint is for open-ended retrieval
|
|
79
|
+
## Output Template
|
|
80
|
+
|
|
81
|
+
- Title: **ProTrek database search result**
|
|
82
|
+
- Lead with the conclusion: number of hit protein entries; list similarity per hit (score vs query) and functional information
|
|
83
|
+
- For structure/sequence search, state the retrieval mode (query_type/input_type)
|
|
84
|
+
|
|
85
|
+
## Boundaries & Failure Modes
|
|
86
|
+
|
|
87
|
+
- File-type parameters (`structure_file`/`sequence_file`/`msa_file` etc.) take server-accessible URL/path strings, not local upload paths; a `download_url` or `pdb_url` returned by an upstream endpoint can be backfilled directly as downstream input.
|
|
88
|
+
- Make only the minimal calls needed to complete the task; `--data` carries only the fields declared by this endpoint. Do not invent enum values or branches beyond the required combinations.
|
|
89
|
+
- Do not pass off local tool (RDKit/pymatgen/LAMMPS/self-attached MCP) results as this endpoint's results; do not connect directly to Huada or gateway URLs.
|
|
90
90
|
- On failure, report a short summary of the CLI's raw error; do not blindly retry after remote computation timeouts (the outcome may be unknown because the task may already have happened).
|