drugcentral

Name: drugcentral
Author: QSong-github

132stars4forks

How to install drugcentral?

qsong-github/drugclaw/drugcentral

$npx -y skills add QSong-github/DrugClaw --skill drugcentral

Installs into the current project.

Summary

Query the DrugCentral drug pharmacology database. Use whenever the user asks about approved drug structures, drug targets, pharmacological actions, or wants to look up any entity (drug name, DrugCentral ID, CAS number, InChIKey) in DrugCentral.

Files · 1

View on GitHub

SKILL.md

1	# DrugCentral Query Skill
2
3	Search local DrugCentral flat files by any entity. Auto-detects query type:
4
5	\| Input Pattern \| Detected As \| Match Logic \|
6	\|---\|---\|---\|
7	\| `860` (numeric) \| DrugCentral ID \| exact on `ID` \|
8	\| `50-78-2` (NNN-NN-N) \| CAS Number \| exact on `CAS_RN` \|
9	\| `BSYNRYMUTXBXSQ` or full key \| InChIKey (prefix or full) \| prefix match on `InChIKey` \|
10	\| anything else \| free text \| substring on `INN` (drug name) \|
11
12	## Data
13
14	Download from <https://drugcentral.org/download>:
15
16	\| File \| Description \| Required \|
17	\|---\|---\|---\|
18	\| `structures.smiles.tsv` \| SMILES, InChI, InChIKey, ID, INN, CAS_RN \| Yes \|
19	\| `drug.target.interaction.tsv` \| Drug-target interaction profiles (gene, action, potency) \| Recommended \|
20	\| `FDA+EMA+PMDA_Approved.csv` \| Approval status (ID, drug_name) \| Optional \|
21
22	Place files in `DATA_DIR` (default: `resources_metadata/drug_knowledgebase/DrugCentral`, or set env `DRUGCENTRAL_DIR`).
23
24	## API
25
26	\| Function \| Input \| Returns \|
27	\|---\|---\|---\|
28	\| `search(entity)` \| single entity string \| `dict` with `structures`, `targets`, `approved` \|
29	\| `search_batch(entities)` \| list or comma-separated string \| `dict[str, dict]` \|
30	\| `summarize(result, entity)` \| search result dict + label \| compact text \|
31	\| `to_json(result)` \| search result dict \| JSON string \|
32
33	## Key Fields
34
35	structures: `ID`, `INN` (drug name), `CAS_RN`, `SMILES`, `InChI`, `InChIKey`
36
37	targets (from DTI file): `GENE`, `TARGET_NAME`, `TARGET_CLASS`, `ACTION_TYPE`, `ACT_VALUE`, `ACT_TYPE`, `ACT_UNIT`, `ACCESSION` (UniProt), `TDL`, `ORGANISM`
38
39	approved: `id`, `name`, `approved` (bool)
40
41	## Usage
42
43	```python
44	from 18_DrugCentral import search, search_batch, summarize, to_json
45
46	# Single query — drug name
47	result = search("aspirin")
48	print(summarize(result))
49
50	# Single query — DrugCentral ID
51	result = search("860")
52	print(summarize(result))
53
54	# Single query — CAS number
55	result = search("50-78-2")
56	print(summarize(result))
57
58	# Batch query
59	results = search_batch(["metformin", "ibuprofen", "50-78-2"])
60	for entity, res in results.items():
61	print(summarize(res, entity))
62
63	# JSON export
64	print(to_json(result))
65	```
66
67	See `if __name__ == "__main__"` block in `18_DrugCentral.py` for runnable examples covering: drug name, DrugCentral ID, CAS number, InChIKey prefix, batch search, and JSON output.
68
69	## Source
70
71	- DrugCentral: <https://drugcentral.org/>
72	- Paper: Avram et al., Nucleic Acids Research 2023, 51(D1):D1276–D1287. DOI: [10.1093/nar/gkac1085](https://doi.org/10.1093/nar/gkac1085)
73	- License: CC BY-NC 4.0 (non-commercial)

People who liked this also viewed

6 picks

Type

drugcentral

132stars4forks

View on GitHub

How to install drugcentral?

qsong-github/drugclaw/drugcentral

$npx -y skills add QSong-github/DrugClaw --skill drugcentral

Installs into the current project.

Summary

Files · 1

View on GitHub

SKILL.md

1	# DrugCentral Query Skill
2
3	Search local DrugCentral flat files by any entity. Auto-detects query type:
4
5	\| Input Pattern \| Detected As \| Match Logic \|
6	\|---\|---\|---\|
7	\| `860` (numeric) \| DrugCentral ID \| exact on `ID` \|
8	\| `50-78-2` (NNN-NN-N) \| CAS Number \| exact on `CAS_RN` \|
9	\| `BSYNRYMUTXBXSQ` or full key \| InChIKey (prefix or full) \| prefix match on `InChIKey` \|
10	\| anything else \| free text \| substring on `INN` (drug name) \|
11
12	## Data
13
14	Download from <https://drugcentral.org/download>:
15
16	\| File \| Description \| Required \|
17	\|---\|---\|---\|
18	\| `structures.smiles.tsv` \| SMILES, InChI, InChIKey, ID, INN, CAS_RN \| Yes \|
19	\| `drug.target.interaction.tsv` \| Drug-target interaction profiles (gene, action, potency) \| Recommended \|
20	\| `FDA+EMA+PMDA_Approved.csv` \| Approval status (ID, drug_name) \| Optional \|
21
22	Place files in `DATA_DIR` (default: `resources_metadata/drug_knowledgebase/DrugCentral`, or set env `DRUGCENTRAL_DIR`).
23
24	## API
25
26	\| Function \| Input \| Returns \|
27	\|---\|---\|---\|
28	\| `search(entity)` \| single entity string \| `dict` with `structures`, `targets`, `approved` \|
29	\| `search_batch(entities)` \| list or comma-separated string \| `dict[str, dict]` \|
30	\| `summarize(result, entity)` \| search result dict + label \| compact text \|
31	\| `to_json(result)` \| search result dict \| JSON string \|
32
33	## Key Fields
34
35	structures: `ID`, `INN` (drug name), `CAS_RN`, `SMILES`, `InChI`, `InChIKey`
36
37	targets (from DTI file): `GENE`, `TARGET_NAME`, `TARGET_CLASS`, `ACTION_TYPE`, `ACT_VALUE`, `ACT_TYPE`, `ACT_UNIT`, `ACCESSION` (UniProt), `TDL`, `ORGANISM`
38
39	approved: `id`, `name`, `approved` (bool)
40
41	## Usage
42
43	```python
44	from 18_DrugCentral import search, search_batch, summarize, to_json
45
46	# Single query — drug name
47	result = search("aspirin")
48	print(summarize(result))
49
50	# Single query — DrugCentral ID
51	result = search("860")
52	print(summarize(result))
53
54	# Single query — CAS number
55	result = search("50-78-2")
56	print(summarize(result))
57
58	# Batch query
59	results = search_batch(["metformin", "ibuprofen", "50-78-2"])
60	for entity, res in results.items():
61	print(summarize(res, entity))
62
63	# JSON export
64	print(to_json(result))
65	```
66
67	See `if __name__ == "__main__"` block in `18_DrugCentral.py` for runnable examples covering: drug name, DrugCentral ID, CAS number, InChIKey prefix, batch search, and JSON output.
68
69	## Source
70
71	- DrugCentral: <https://drugcentral.org/>
72	- Paper: Avram et al., Nucleic Acids Research 2023, 51(D1):D1276–D1287. DOI: [10.1093/nar/gkac1085](https://doi.org/10.1093/nar/gkac1085)
73	- License: CC BY-NC 4.0 (non-commercial)

People who liked this also viewed

6 picks

Type