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from rcsbapi.search import TextQuery
query = TextQuery("hemoglobin")
results = list(query())
print(f"Found {len(results)} structures")from rcsbapi.search import AttributeQuery
from rcsbapi.search.attrs import rcsb_entity_source_organismfrom rcsbapi.search import TextQuery
query = TextQuery("hemoglobin")
results = list(query())
print(f"Found {len(results)} structures")from rcsbapi.search import AttributeQuery
from rcsbapi.search.attrs import rcsb_entity_source_organism
**Sequence Similarity:** Find structures similar to a given sequence
```python
from rcsbapi.search import SequenceQuery
query = SequenceQuery(
value="MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKCVIM",
evalue_cutoff=0.1,
identity_cutoff=0.9
)
results = list(query())from rcsbapi.search import StructSimilarityQuery
query = StructSimilarityQuery(
structure_search_type="entry",
entry_id="4HHB" # Hemoglobin
)
results = list(query())from rcsbapi.search import TextQuery, AttributeQuery
from rcsbapi.search.attrs import rcsb_entry_info
**序列相似性:** 查找与给定序列相似的结构
```python
from rcsbapi.search import SequenceQuery
query = SequenceQuery(
value="MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKCVIM",
evalue_cutoff=0.1,
identity_cutoff=0.9
)
results = list(query())from rcsbapi.search import StructSimilarityQuery
query = StructSimilarityQuery(
structure_search_type="entry",
entry_id="4HHB" # Hemoglobin
)
results = list(query())from rcsbapi.search import TextQuery, AttributeQuery
from rcsbapi.search.attrs import rcsb_entry_infoundefinedundefinedfrom rcsbapi.data import Schema, fetchfrom rcsbapi.data import Schema, fetch
**Polymer Entity Information:**
```python
**聚合物实体信息:**
```python
**Using GraphQL for Flexible Queries:**
```python
from rcsbapi.data import fetch
**使用GraphQL进行灵活查询:**
```python
from rcsbapi.data import fetchundefinedundefinedhttps://files.rcsb.org/download/{PDB_ID}.pdbhttps://files.rcsb.org/download/{PDB_ID}.cifhttps://files.rcsb.org/download/{PDB_ID}.pdb1import requests
pdb_id = "4HHB"https://files.rcsb.org/download/{PDB_ID}.pdbhttps://files.rcsb.org/download/{PDB_ID}.cifhttps://files.rcsb.org/download/{PDB_ID}.pdb1import requests
pdb_id = "4HHB"undefinedundefinedfrom Bio.PDB import PDBParser
parser = PDBParser()
structure = parser.get_structure("protein", "4HHB.pdb")from Bio.PDB import PDBParser
parser = PDBParser()
structure = parser.get_structure("protein", "4HHB.pdb")
**Extract Metadata:**
```python
from rcsbapi.data import fetch, Schema
**提取元数据:**
```python
from rcsbapi.data import fetch, Schemaundefinedundefinedfrom rcsbapi.data import fetch, Schema
pdb_ids = ["4HHB", "1MBN", "1GZX"] # Hemoglobin, myoglobin, etc.
results = {}
for pdb_id in pdb_ids:
try:
data = fetch(pdb_id, schema=Schema.ENTRY)
results[pdb_id] = {
"title": data["struct"]["title"],
"resolution": data.get("rcsb_entry_info", {}).get("resolution_combined"),
"organism": data.get("rcsb_entity_source_organism", [{}])[0].get("scientific_name")
}
except Exception as e:
print(f"Error fetching {pdb_id}: {e}")from rcsbapi.data import fetch, Schema
pdb_ids = ["4HHB", "1MBN", "1GZX"] # Hemoglobin, myoglobin, etc.
results = {}
for pdb_id in pdb_ids:
try:
data = fetch(pdb_id, schema=Schema.ENTRY)
results[pdb_id] = {
"title": data["struct"]["title"],
"resolution": data.get("rcsb_entry_info", {}).get("resolution_combined"),
"organism": data.get("rcsb_entity_source_organism", [{}])[0].get("scientific_name")
}
except Exception as e:
print(f"Error fetching {pdb_id}: {e}")undefinedundefinedundefinedundefined
The `rcsb-api` package provides unified access to both Search and Data APIs through the `rcsbapi.search` and `rcsbapi.data` modules.
`rcsb-api`包通过`rcsbapi.search`和`rcsbapi.data`模块提供对搜索API和数据API的统一访问。references/references/