@delta-infra/cli 1.1.19 → 1.1.23

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Files changed (77) hide show
  1. package/README.md +511 -520
  2. package/checksums.txt +5 -5
  3. package/package.json +1 -1
  4. package/scripts/install-wizard.js +689 -688
  5. package/scripts/install.js +442 -442
  6. package/scripts/run.js +65 -65
  7. package/skills/delta-protein/AGENTS.md +72 -72
  8. package/skills/delta-protein/SKILL.md +388 -388
  9. package/skills/delta-protein/agents/openai.yaml +3 -3
  10. package/skills/delta-protein/references/bfitter.md +63 -63
  11. package/skills/delta-protein/references/catapro_predict.md +62 -62
  12. package/skills/delta-protein/references/catpred_predict.md +64 -64
  13. package/skills/delta-protein/references/caver_tunnel_analyze.md +62 -62
  14. package/skills/delta-protein/references/consensus_mutation.md +60 -60
  15. package/skills/delta-protein/references/consurf_predict.md +66 -66
  16. package/skills/delta-protein/references/crop_sequence.md +68 -68
  17. package/skills/delta-protein/references/dock.md +81 -81
  18. package/skills/delta-protein/references/dock_score.md +69 -69
  19. package/skills/delta-protein/references/easifa_predict_active_site.md +69 -69
  20. package/skills/delta-protein/references/ephod_predict_mutation.md +65 -65
  21. package/skills/delta-protein/references/ephod_predict_protein.md +60 -60
  22. package/skills/delta-protein/references/esmfold2_predict.md +66 -66
  23. package/skills/delta-protein/references/evcouplings_mutation.md +63 -63
  24. package/skills/delta-protein/references/fasta_to_sequence.md +58 -58
  25. package/skills/delta-protein/references/foldseek.md +60 -60
  26. package/skills/delta-protein/references/generate_msa.md +60 -60
  27. package/skills/delta-protein/references/interpro_analyze.md +62 -62
  28. package/skills/delta-protein/references/mpnn_design_sequence.md +70 -70
  29. package/skills/delta-protein/references/multievolve.md +72 -72
  30. package/skills/delta-protein/references/pisa_query.md +69 -69
  31. package/skills/delta-protein/references/plip_analyze.md +64 -64
  32. package/skills/delta-protein/references/pocket_prediction.md +62 -62
  33. package/skills/delta-protein/references/protein_design.md +64 -64
  34. package/skills/delta-protein/references/protein_evolution.md +76 -76
  35. package/skills/delta-protein/references/protein_sol_predict_mutation.md +65 -65
  36. package/skills/delta-protein/references/protein_sol_predict_protein.md +60 -60
  37. package/skills/delta-protein/references/protenix.md +65 -65
  38. package/skills/delta-protein/references/protrek_search.md +89 -89
  39. package/skills/delta-protein/references/pubchem_search.md +67 -67
  40. package/skills/delta-protein/references/pubmed_search.md +78 -78
  41. package/skills/delta-protein/references/reap_design_primer.md +68 -68
  42. package/skills/delta-protein/references/rfd3_design.md +64 -64
  43. package/skills/delta-protein/references/structure_to_sequence.md +60 -60
  44. package/skills/delta-protein/references/summarize_result.md +67 -67
  45. package/skills/delta-protein/references/surface_charge.md +83 -83
  46. package/skills/delta-protein/references/uniprot_batch_query.md +62 -62
  47. package/skills/delta-protein/references/uniprot_query.md +63 -63
  48. package/skills/delta-protein/references/zero_shot_mutant_candidates.md +75 -75
  49. package/skills/delta-protein/scripts/gen_references.py +166 -166
  50. package/skills/delta-protein/scripts/output_metadata.json +274 -274
  51. package/skills/delta-sandbox/SKILL.md +388 -388
  52. package/skills/delta-sandbox/agents/openai.yaml +4 -4
  53. package/skills/delta-sandbox/references/commands.md +71 -58
  54. package/skills/delta-sandbox/references/lifecycle.md +101 -100
  55. package/skills/delta-sandbox/references/recipes.md +138 -138
  56. package/skills/delta-science/AGENTS.md +47 -47
  57. package/skills/delta-science/SKILL.md +227 -227
  58. package/skills/delta-science/agents/openai.yaml +4 -4
  59. package/skills/delta-science/references/antbo.md +105 -105
  60. package/skills/delta-science/references/delta-bo.md +92 -92
  61. package/skills/delta-science/references/gsasii.md +118 -118
  62. package/skills/delta-science/references/lammps.md +68 -68
  63. package/skills/delta-science/references/ldm-bo.md +132 -132
  64. package/skills/delta-science/references/materials-design.md +130 -130
  65. package/skills/delta-science/references/pubchem.md +128 -128
  66. package/skills/delta-science/references/pymatgen.md +69 -69
  67. package/skills/delta-science/references/qe.md +134 -134
  68. package/skills/delta-science/references/rdkit.md +141 -141
  69. package/skills/delta-science/references/strbo.md +95 -95
  70. package/skills/delta-science/references/synbo.md +201 -201
  71. package/skills/delta-science/references/xrd.md +154 -170
  72. package/skills/delta-science/scripts/catalog.py +92 -92
  73. package/skills/delta-science/scripts/generated_catalog.py +69 -69
  74. package/skills/delta-science/scripts/invoke.py +346 -346
  75. package/skills/delta-shared/SKILL.md +115 -113
  76. package/skills/delta-shared/agents/openai.yaml +4 -4
  77. package/skills/manifest.json +20 -20
@@ -1,66 +1,66 @@
1
- # Mutant Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_mutation`)
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 solubility of mutant proteins.
14
- - Input: `protein_sequence`/`sequence_file`/`structure_file` + `mutant_list`/`mutant_list_file`
15
- - Optional: `chain` (A), `min_sol` (-1.0)
16
- - Output: solubility prediction results per mutant `download_url`
17
-
18
- ## Invocation
19
-
20
- ```text
21
- delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_mutation --data JSON
22
- ```
23
-
24
- Required input groups (at least one per group; all groups must be satisfied):
25
-
26
- - `protein_sequence` / `sequence_file` / `structure_file`
27
-
28
- Request fields:
29
-
30
- | Field | Description | Default |
31
- |---|---|---|
32
- | `protein_sequence` | | - |
33
- | `sequence_file` | FASTA/FA | - |
34
- | `structure_file` | PDB/CIF | - |
35
- | `chain` | Protein chain identifier, default A | A |
36
- | `mutant_list` | Mutation list | [] |
37
- | `mutant_list_file` | CSV/XLSX mutation list file | - |
38
- | `min_sol` | Minimum solubility threshold, default -1.0 | -1.0 |
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: derived from ToolSpec/agent templates; pending live calibration
51
-
52
- - Projection content: Solubility score per mutant and change trend; flag mutations likely to affect solubility
53
- - Presentation form: Text/table
54
- - Downstream reuse: -
55
- ## Output Template
56
-
57
- - Title: **Mutant solubility prediction result**
58
- - Lead with the conclusion: solubility score/change trend, flagging mutations likely to affect solubility
59
- - Add details to the "Result files & downloads" section
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
+ # Mutant Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_mutation`)
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 solubility of mutant proteins.
14
+ - Input: `protein_sequence`/`sequence_file`/`structure_file` + `mutant_list`/`mutant_list_file`
15
+ - Optional: `chain` (A), `min_sol` (-1.0)
16
+ - Output: solubility prediction results per mutant `download_url`
17
+
18
+ ## Invocation
19
+
20
+ ```text
21
+ delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_mutation --data JSON
22
+ ```
23
+
24
+ Required input groups (at least one per group; all groups must be satisfied):
25
+
26
+ - `protein_sequence` / `sequence_file` / `structure_file`
27
+
28
+ Request fields:
29
+
30
+ | Field | Description | Default |
31
+ |---|---|---|
32
+ | `protein_sequence` | | - |
33
+ | `sequence_file` | FASTA/FA | - |
34
+ | `structure_file` | PDB/CIF | - |
35
+ | `chain` | Protein chain identifier, default A | A |
36
+ | `mutant_list` | Mutation list | [] |
37
+ | `mutant_list_file` | CSV/XLSX mutation list file | - |
38
+ | `min_sol` | Minimum solubility threshold, default -1.0 | -1.0 |
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: derived from ToolSpec/agent templates; pending live calibration
51
+
52
+ - Projection content: Solubility score per mutant and change trend; flag mutations likely to affect solubility
53
+ - Presentation form: Text/table
54
+ - Downstream reuse: -
55
+ ## Output Template
56
+
57
+ - Title: **Mutant solubility prediction result**
58
+ - Lead with the conclusion: solubility score/change trend, flagging mutations likely to affect solubility
59
+ - Add details to the "Result files & downloads" section
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).
@@ -1,61 +1,61 @@
1
- # Protein Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_protein`)
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 protein solubility and isoelectric point (pI).
14
- - Input: `protein_list` / `protein_list_file` (choose one)
15
- - Important: `protein_list_file` must be a `.fasta/.fa/.csv/.xlsx` URL; never pass structure files
16
- - Output: solubility and pI results `download_url`
17
-
18
- ## Invocation
19
-
20
- ```text
21
- delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_protein --data JSON
22
- ```
23
-
24
- Required input groups (at least one per group; all groups must be satisfied):
25
-
26
- - `protein_list` / `protein_list_file`
27
-
28
- Request fields:
29
-
30
- | Field | Description | Default |
31
- |---|---|---|
32
- | `protein_list` | List of single or multiple one-letter amino-acid sequences | [] |
33
- | `protein_list_file` | FASTA/FA/CSV/XLSX sequence file | - |
34
-
35
- ## Response
36
-
37
- - CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
38
- - 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.
39
- - Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
40
- `delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
41
- do not treat file contents as ordinary JSON results.
42
-
43
- ## Output Projection
44
-
45
- > Verification status: derived from ToolSpec/agent templates; pending live calibration
46
-
47
- - Projection content: Protein solubility and isoelectric point pI (download_url)
48
- - Presentation form: Text
49
- - Downstream reuse: -
50
- ## Output Template
51
-
52
- - Title: **Protein solubility prediction result**
53
- - Lead with the conclusion: predicted solubility trend and pI
54
- - Add details to the "Result files & downloads" section
55
-
56
- ## Boundaries & Failure Modes
57
-
58
- - 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.
59
- - 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.
60
- - 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 Solubility Prediction (`huada_protein_tools` / `protein_sol_predict_protein`)
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 protein solubility and isoelectric point (pI).
14
+ - Input: `protein_list` / `protein_list_file` (choose one)
15
+ - Important: `protein_list_file` must be a `.fasta/.fa/.csv/.xlsx` URL; never pass structure files
16
+ - Output: solubility and pI results `download_url`
17
+
18
+ ## Invocation
19
+
20
+ ```text
21
+ delta-cli science invoke --tool huada_protein_tools --endpoint protein_sol_predict_protein --data JSON
22
+ ```
23
+
24
+ Required input groups (at least one per group; all groups must be satisfied):
25
+
26
+ - `protein_list` / `protein_list_file`
27
+
28
+ Request fields:
29
+
30
+ | Field | Description | Default |
31
+ |---|---|---|
32
+ | `protein_list` | List of single or multiple one-letter amino-acid sequences | [] |
33
+ | `protein_list_file` | FASTA/FA/CSV/XLSX sequence file | - |
34
+
35
+ ## Response
36
+
37
+ - CLI top-level envelope: a call succeeds only when the exit code is 0 AND `ok` is `true`; the service response lives under `data`.
38
+ - 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.
39
+ - Binary/file artifacts (such as the PDB/XLSX/FASTA/ZIP files that `download_url` points to) are downloaded and verified with
40
+ `delta-cli science file download --tool huada_protein_tools --endpoint ... --output <path>`;
41
+ do not treat file contents as ordinary JSON results.
42
+
43
+ ## Output Projection
44
+
45
+ > Verification status: derived from ToolSpec/agent templates; pending live calibration
46
+
47
+ - Projection content: Protein solubility and isoelectric point pI (download_url)
48
+ - Presentation form: Text
49
+ - Downstream reuse: -
50
+ ## Output Template
51
+
52
+ - Title: **Protein solubility prediction result**
53
+ - Lead with the conclusion: predicted solubility trend and pI
54
+ - Add details to the "Result files & downloads" section
55
+
56
+ ## Boundaries & Failure Modes
57
+
58
+ - 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.
59
+ - 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.
60
+ - 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.
61
61
  - 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).
@@ -1,66 +1,66 @@
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.
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).