### Install ChEMBL Webresource Client

Source: https://github.com/chembl/chembl_webresource_client/blob/master/README.md

Install the library using pip. This is the first step to using the client.

```bash
pip install chembl_webresource_client
```

--------------------------------

### Get Tissue by Name using ChEMBL Client

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Filters tissues by a starting name pattern. Requires the 'chembl_webresource_client' library.

```python
from chembl_webresource_client.new_client import new_client

tissue = new_client.tissue
res = tissue.filter(pref_name__istartswith='blood')
res
```

--------------------------------

### Get tissue by BTO ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Demonstrates how to retrieve tissue information using its BTO ( বায়োমেডিকেল টার্মস Ontology) ID.

```APIDOC
## Get tissue by BTO ID

### Description
This function retrieves detailed information about a specific tissue when provided with its unique BTO identifier.

### Method
```python
tissue.filter(bto_id="BTO:0001073")
```

### Parameters
- **bto_id** (string) - Required - The BTO identifier for the tissue (e.g., "BTO:0001073").
```

--------------------------------

### Get tissue by Uberon ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Queries for tissue information using the Uberon ID. Make sure to import `new_client`.

```python
from chembl_webresource_client.new_client import new_client

tissue = new_client.tissue
res = tissue.filter(uberon_id="UBERON:0000173")
res
```

--------------------------------

### Get all biotherapeutic molecules

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all molecules classified as biotherapeutics. Use this to find protein-based drugs.

```python
from chembl_webresource_client.new_client import new_client

Molecule = new_client.molecule
biotherapeutics = molecule.filter(biotherapeutic__isnull=False)
len(biotherapeutics)
```

--------------------------------

### Get tissue by Uberon ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Illustrates how to obtain tissue information using its Uberon ID.

```APIDOC
## Get tissue by Uberon id

### Description
This function enables users to query for tissue data using the Uberon ontology identifier.

### Method
```python
tissue.filter(uberon_id="UBERON:0000173")
```

### Parameters
- **uberon_id** (string) - Required - The Uberon identifier for the tissue (e.g., "UBERON:0000173").
```

--------------------------------

### Full-Text Search on Molecules

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Performs a free-text search on the molecule resource, for example, to find molecules by their brand name or synonym. Requires importing `new_client`.

```python
from chembl_webresource_client.new_client import new_client

# Search molecules by brand name / synonym
molecule = new_client.molecule
results = molecule.search('viagra')
print(len(results))   # 2
synonyms = [s['molecule_synonym'] for r in results for s in r['molecule_synonyms']]
print('Sildenafil' in ' '.join(synonyms))   # True
```

--------------------------------

### Map Compounds to Targets and UniProt Accessions

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

This example demonstrates how to map ChEMBL compound IDs to UniProt accessions through intermediate activity data. It processes data in chunks for efficiency and involves two main steps: compound to target mapping, and target to UniProt mapping.

```python
from chembl_webresource_client.new_client import new_client

chembl_ids = ['CHEMBL819', 'CHEMBL820', 'CHEMBL821']
chunk_size = 50
compounds2targets = {cid: set() for cid in chembl_ids}
keys = list(compounds2targets.keys())

# Step 1: compound → target (via activities)
for i in range(0, len(keys), chunk_size):
    acts = new_client.activity.filter(
        molecule_chembl_id__in=keys[i:i + chunk_size]
    ).only(['molecule_chembl_id', 'target_chembl_id'])
    for act in acts:
        compounds2targets[act['molecule_chembl_id']].add(act['target_chembl_id'])

# Step 2: target ChEMBL ID → UniProt accession
for key, val in compounds2targets.items():
    lval = list(val)
    uniprots = set()
    for i in range(0, len(lval), chunk_size):
        targets = new_client.target.filter(
            target_chembl_id__in=lval[i:i + chunk_size]
        ).only(['target_components'])
        uniprots |= set(
            sum([[comp['accession'] for comp in t['target_components']] for t in targets], [])
        )
    compounds2targets[key] = uniprots

print({'A1E3K9', 'P35695'}.issubset(compounds2targets['CHEMBL819']))   # True
print(len(compounds2targets['CHEMBL819']))   # 14
```

--------------------------------

### UniChem Client: Get All Database Identifiers for a Compound

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Use the UniChem client to retrieve all database identifiers for a given compound name. The result is a dictionary where keys are source database names and values are lists of compound IDs.

```python
from chembl_webresource_client.unichem import unichem_client as unichem

# Get all database identifiers for aspirin (by name "AIN")
ret = unichem.get('AIN')
all_ids = [x['src_compound_id'] for x in ret[list(ret.keys())[0]]]
print({'aspirin', 'CHEMBL25', 'SCHEMBL1353'}.issubset(set(all_ids)))   # True
```

--------------------------------

### Full-Text Search on Targets

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Performs a free-text search on the target resource, for example, to find targets by gene name. Requires importing `new_client`.

```python
from chembl_webresource_client.new_client import new_client

# Search targets by gene name
target = new_client.target
brd4_targets = target.search('BRD4')
print(len(brd4_targets))   # 2
```

--------------------------------

### Get Molecule by Standard InChI Key

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves detailed information about a single molecule using its standard InChI key.

```APIDOC
## Get Molecule by Standard InChI Key

### Description
Fetches a molecule's details, including its ChEMBL ID, preferred name, and structures, using its standard InChI key.

### Method
```python
molecule = new_client.molecule
mol = molecule.filter(molecule_structures__standard_inchi_key='BSYNRYMUTXBXSQ-UHFFFAOYSA-N').only(['molecule_chembl_id', 'pref_name', 'molecule_structures'])
```

### Parameters
- **molecule_structures__standard_inchi_key** (string) - Required - The standard InChI key of the molecule to search for.

### Response Example
```json
[
  {
    "molecule_chembl_id": "CHEMBL25",
    "molecule_structures": {
      "canonical_smiles": "CC(=O)Oc1ccccc1C(=O)O",
      "molfile": "\n     RDKit          2D\n\n 13 13  0  0  0  0  0  0  0  0999 V2000\n    8.8810   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8798   -2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5946   -3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3110   -2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3081   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5928   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0210   -1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7369   -2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0260   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0273   -4.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7423   -4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3136   -4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0178   -0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  5  7  1  0\n  3  4  2  0\n  7  8  2  0\n  4  9  1  0\n  4  5  1  0\n  9 10  1  0\n  2  3  1  0\n 10 11  1  0\n  5  6  2  0\n 10 12  2  0\n  6  1  1  0\n  7 13  1  0\nM  END\n\n> <chembl_id>\nCHEMBL25\n\n> <chembl_pref_name>\nASPIRIN\n\n",
      "standard_inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",
      "standard_inchi_key": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N"
    },
    "pref_name": "ASPIRIN"
  }
]
```
```

--------------------------------

### UniChem Client: Cross-Database Identifier Mapping

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Provides examples of using the UniChem client to resolve compound identifiers across multiple chemical databases, translate identifiers between sources, and list available data sources.

```APIDOC
## UniChem client — cross-database identifier mapping

`unichem_client` resolves compound identifiers across 40+ chemical databases (ChEMBL, PubChem, ChemSpider, DrugBank, etc.).

```python
from chembl_webresource_client.unichem import unichem_client as unichem

# Get all database identifiers for aspirin (by name "AIN")
ret = unichem.get('AIN')
all_ids = [x['src_compound_id'] for x in ret[list(ret.keys())[0]]]
print({'aspirin', 'CHEMBL25', 'SCHEMBL1353'}.issubset(set(all_ids)))   # True

# Resolve InChI Key → InChI
inchi_data = unichem.inchiFromKey('AAOVKJBEBIDNHE-UHFFFAOYSA-N')
print(inchi_data[0]['standardinchi'])
# InChI=1S/C16H13ClN2O/c1-19-14...

# Translate a compound from one source database (src_id=1 = ChEMBL) to another
mapping = unichem.get('CHEMBL25', src_id=1, to_src_id=22)  # 22 = PubChem
print(mapping)

# List all UniChem data sources
sources = unichem.src()
print(sources[:2])   # [{'src_id': '1', 'src_url': 'https://www.ebi.ac.uk/chembl', ...}, ...]

# Map between two sources
cross_map = unichem.map(src=1, dst=22)   # ChEMBL → PubChem SID

# Connectivity search (advanced — find structurally identical compounds across sources)
connectivity_results = unichem.connectivity('CHEMBL25', src_id=1, sources=1)
```
```

--------------------------------

### Get Approved Drugs Sorted by Molecular Weight

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all approved drugs (max_phase=4) and sorts them in ascending order based on their free base molecular weight. Requires importing the new_client from chembl_webresource_client.

```python
from chembl_webresource_client.new_client import new_client

Molecule = new_client.molecule
approved_drugs = molecule.filter(max_phase=4).order_by('molecule_properties__mw_freebase')
approved_drugs
```

--------------------------------

### Get ChEMBL Sources Table

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves a list of all available ChEMBL sources. This is useful for understanding the origin of data within the ChEMBL database.

```python
sources = new_client.source
sources
```

--------------------------------

### Get tissue by BTO ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves tissue information using its BTO ( বায়োমেডিকেল টার্মস Ontology) ID. Ensure `new_client` is imported.

```python
from chembl_webresource_client.new_client import new_client

tissue = new_client.tissue
res = tissue.filter(bto_id="BTO:0001073")
res
```

--------------------------------

### Get tissue by Caloha ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Fetches tissue details using the Caloha ID. The `new_client` must be imported prior to use.

```python
from chembl_webresource_client.new_client import new_client

tissue = new_client.tissue
res = tissue.filter(caloha_id="TS-0490")
res
```

--------------------------------

### Get Molecule by Standard InChI Key

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Fetches molecule details including ChEMBL ID, preferred name, and structures using its standard InChI key. The result is a list containing a dictionary of molecule information.

```python
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
mol = molecule.filter(molecule_structures__standard_inchi_key='BSYNRYMUTXBXSQ-UHFFFAOYSA-N').only(['molecule_chembl_id', 'pref_name', 'molecule_structures'])
mol
```

--------------------------------

### Get molecules with MW <= 300 and pref_name ending with 'nib'

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Finds molecules with a molecular weight less than or equal to 300 and whose preferred name ends with 'nib'. This query is specific to kinase inhibitors or similar drug classes.

```python
from chembl_webresource_client.new_client import new_client

Molecule = new_client.molecule
light_nib_molecules = molecule.filter(molecule_properties__mw_freebase__lte=300, pref_name__iendswith="nib").only(['molecule_chembl_id', 'pref_name'])

light_nib_molecules
```

--------------------------------

### Access Drug and Drug-Indication Resources

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Retrieves information about drugs, cell lines, tissues, and documents. Examples include finding drugs approved in a specific year with a certain stem, identifying cell lines by ID, and searching for documents related to a keyword.

```python
from chembl_webresource_client.new_client import new_client

# Drug approved in 1976 with USAN stem "-azosin"
drug = new_client.drug
res = drug.filter(first_approval=1976).filter(usan_stem="-azosin")
print(res[0]['synonyms'])   # includes 'Prazosin'

# Cell line by Cellosaurus ID
cell_line = new_client.cell_line
mcf7 = cell_line.filter(cellosaurus_id="CVCL_0417")
print(mcf7[0]['cell_chembl_id'])   # CHEMBL3307686

# Tissue by BTO, CALOHA, or UBERON ontology ID
tissue = new_client.tissue
t1 = tissue.filter(bto_id="BTO:0001073")
print(t1[0]['tissue_chembl_id'])   # CHEMBL3638173

t2 = tissue.filter(pref_name__istartswith='blood')
print([t['pref_name'] for t in t2])   # ['Blood', 'Blood/Brain', 'Blood/Uterus', ...]

# Documents about cytokines
document = new_client.document
docs = document.search('cytokine')
print(len(docs))   # 300–400
```

--------------------------------

### Get Cell Line by Cellosaurus ID using ChEMBL Client

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves cell line information using its Cellosaurus ID. Ensure the 'chembl_webresource_client' is installed.

```python
from chembl_webresource_client.new_client import new_client

cell_line = new_client.cell_line
res = cell_line.filter(cellosaurus_id="CVCL_0417")
res
```

--------------------------------

### List Available Data Entities

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Import the new_client and use dir() to list all available data resources. This helps in understanding the scope of data accessible through the client.

```python
from chembl_webresource_client.new_client import new_client

available_resources = [resource for resource in dir(new_client) if not resource.startswith('_')]
print(available_resources)
```

--------------------------------

### Get tissue by name

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves tissue information based on a partial or full name match. It filters tissues where the preferred name starts with the provided string.

```APIDOC
## Get tissue by name

### Description
Retrieves tissue information based on a partial or full name match. It filters tissues where the preferred name starts with the provided string.

### Method
GET

### Endpoint
/tissue

### Parameters
#### Query Parameters
- **pref_name__istartswith** (string) - Required - The prefix to search for in the tissue's preferred name (case-insensitive).

### Response
#### Success Response (200)
- **bto_id** (string) - The BTO identifier for the tissue.
- **caloha_id** (string) - The CALOHA identifier for the tissue.
- **efo_id** (string) - The EFO identifier for the tissue.
- **pref_name** (string) - The preferred name of the tissue.
- **tissue_chembl_id** (string) - The ChEMBL identifier for the tissue.
- **uberon_id** (string) - The UBERON identifier for the tissue.

### Request Example
```python
from chembl_webresource_client.new_client import new_client

tissue = new_client.tissue
res = tissue.filter(pref_name__istartswith='blood')
```

### Response Example
```json
[
  {
    "bto_id": null,
    "caloha_id": null,
    "efo_id": null,
    "pref_name": "Blood brain barrier",
    "tissue_chembl_id": "CHEMBL3987461",
    "uberon_id": "UBERON:0000120"
  },
  {
    "bto_id": "BTO:0000089",
    "caloha_id": "TS-0079",
    "efo_id": "EFO:0000296",
    "pref_name": "Blood",
    "tissue_chembl_id": "CHEMBL3638178",
    "uberon_id": "UBERON:0000178"
  }
]
```
```

--------------------------------

### Paginate Molecule Results (First 10)

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Fetches the first 10 approved molecules (max_phase=4) using slicing. This demonstrates efficient pagination by only retrieving the requested subset. Requires importing `new_client`.

```python
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
all_approved = molecule.filter(max_phase=4)

# First 10 records
first_page = list(all_approved[:10])
print(len(first_page))   # 10
```

--------------------------------

### UniChem Client: List All Data Sources

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Retrieve a list of all supported data sources within UniChem, including their IDs and URLs. This is useful for understanding the scope of cross-database mapping.

```python
# List all UniChem data sources
sources = unichem.src()
print(sources[:2])   # [{'src_id': '1', 'src_url': 'https://www.ebi.ac.uk/chembl', ...}, ...]
```

--------------------------------

### Get Single Molecule by ChEMBL ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieve a single molecule's details using its ChEMBL ID with the `filter` method. Specify desired fields using the `only` method. This example retrieves the molecule's ID, preferred name, and structure.

```python
from chembl_webresource_client.new_client import new_client

Molecule = new_client.molecule
m1 = molecule.filter(chembl_id='CHEMBL192').only(['molecule_chembl_id', 'pref_name', 'molecule_structures'])
m1
```

--------------------------------

### Import and Configure Settings

Source: https://github.com/chembl/chembl_webresource_client/blob/master/README.md

Import the Settings object to configure client behavior such as caching and request timeouts. Settings are applied globally.

```python
from chembl_webresource_client.settings import Settings
```

```python
Settings.Instance().TIMEOUT = 10
```

--------------------------------

### Molecule Client: SDF / XML Output Format

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Demonstrates how to set the output format for molecule queries to SDF for binary molfile chunks, and how to reset it back to JSON.

```APIDOC
## SDF / XML output format

The format of a QuerySet can be switched before data retrieval; `sdf` returns binary molfile chunks suitable for cheminformatics pipelines.

```python
from chembl_webresource_client.new_client import new_client

molclient = new_client.molecule

# Return natural product drugs as SDF
molclient.set_format('sdf')
natural_drugs = molclient.filter(natural_product=1)
sdf_data = b'$$$$'.join([n for n in natural_drugs if n])
print(len(natural_drugs))   # ~1950

# Reset to JSON
molclient.set_format('json')

# Inspect the underlying URL that would be used
molclient.set_format('json')
qs = molclient.filter(max_phase=4).order_by('-molecule_properties__mw_freebase')
print(qs.url())
# https://www.ebi.ac.uk/chembl/api/data/molecule?max_phase=4&order_by=...
```
```

--------------------------------

### Get all biotherapeutic molecules

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves a list of all molecules that are classified as biotherapeutics.

```APIDOC
## Get all biotherapeutic molecules

### Description
Retrieves all molecules that are classified as biotherapeutics.

### Method
```python
molecule = new_client.molecule
biotherapeutics = molecule.filter(biotherapeutic__isnull=False)
```

### Response Example
```json
22963
```
```

--------------------------------

### Utils Client: Image Round-trip (SMILES to PNG to CTAB to SMILES)

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Demonstrates a round-trip conversion: SMILES to an image (PNG), then image to CTAB, and finally CTAB back to SMILES. This verifies the integrity of the image conversion process.

```python
# Image round-trip: SMILES → PNG → CTAB → SMILES
img_bytes = utils.smiles2image('CC(=O)Oc1ccccc1C(=O)O')
ctab_from_img = utils.image2ctab(img_bytes)
recovered_smiles = utils.ctab2smiles(ctab_from_img).split()[2]
print(recovered_smiles[-10:])   # ...C(=O)O  (tail matches)
```

--------------------------------

### Get tissue by Caloha ID

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Shows how to fetch tissue details using its Caloha ID.

```APIDOC
## Get tissue by Caloha id

### Description
This function allows retrieval of tissue information using its associated Caloha ID.

### Method
```python
tissue.filter(caloha_id="TS-0490")
```

### Parameters
- **caloha_id** (string) - Required - The Caloha identifier for the tissue (e.g., "TS-0490").
```

--------------------------------

### Settings Configuration

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

The Settings singleton controls caching, timeouts, retries, and API endpoints. Adjust these before creating client objects.

```APIDOC
## Settings Configuration

`Settings` is a singleton that controls caching, timeouts, retries, and API endpoints. Import and adjust it before creating any client objects.

```python
from chembl_webresource_client.settings import Settings

s = Settings.Instance()

# Disable caching entirely (useful for testing)
s.CACHING = False

# Extend the per-request timeout (seconds)
s.TIMEOUT = 10

# Cache entries expire after 48 hours instead of the default 24
s.CACHE_EXPIRE = 60 * 60 * 48

# Limit concurrent HTTP connections (default 50)
s.CONCURRENT_SIZE = 20

# Clear the local SQLite cache
s.clear_cache()

print(s)
# ChEMBL API client settings:
#  'CACHE_EXPIRE': 172800,
#  'CACHING': False,
#  'CONCURRENT_SIZE': 20,
#  ...
```

**Key settings reference**

| Setting | Default | Description |
|---|---|---|
| `CACHING` | `True` | Enable local SQLite caching of results |
| `CACHE_EXPIRE` | `86400` | Cache TTL in seconds (24 h) |
| `CACHE_NAME` | `'.chembl_ws_client__<version>'` | SQLite file name (stored in `~`) |
| `TOTAL_RETRIES` | `3` | HTTP retry attempts per request |
| `CONCURRENT_SIZE` | `50` | HTTP connection pool size |
| `FAST_SAVE` | `True` | Up-to-50× faster cache writes (minor data-loss risk on crash) |
| `TIMEOUT` | `3.0` | Request timeout in seconds (`None` = no timeout) |
| `MAX_LIMIT` | `20` | Page size for paginated API responses |
| `PROXIES` | `None` | Dict of proxies forwarded to `requests` |
```

--------------------------------

### Get all molecules with no Rule-of-Five violations

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all molecules in the ChEMBL database that have zero Rule-of-Five violations.

```APIDOC
## Get all molecules in ChEMBL with no Rule-of-Five violations

### Description
Retrieves all molecules in ChEMBL that have no Rule-of-Five violations.

### Method
```python
molecule = new_client.molecule
no_violations = molecule.filter(molecule_properties__num_ro5_violations=0)
```

### Response Example
```json
1441706
```
```

--------------------------------

### Utils Client: Generate Morgan Fingerprints

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Generate Morgan fingerprints (a type of circular fingerprint) from a CTAB representation of a molecule using the `utils` client. The output is in FPS format.

```python
# Generate Morgan fingerprints (FPS format)
fps = utils.sdf2fps(ctab)
print(fps.startswith('#FPS'))   # True
```

--------------------------------

### UniChem Client: Map Between Two Sources

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Perform a direct mapping between two specified source databases (e.g., ChEMBL to PubChem SIDs) using the UniChem client.

```python
# Map between two sources
cross_map = unichem.map(src=1, dst=22)   # ChEMBL → PubChem SID
```

--------------------------------

### Utils Client: Convert CTAB to InChI and InChI Key

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Perform a two-step conversion: first, convert a CTAB to an InChI string, and then convert that InChI string to its corresponding InChI Key using the `utils` client.

```python
# CTAB → InChI, then InChI → InChI Key
inchi = utils.ctab2inchi(ctab)
inchi_key = utils.inchi2inchiKey(inchi)
print(inchi_key)   # BSYNRYMUTXBXSQ-UHFFFAOYSA-N
```

--------------------------------

### Get cell line by cellosaurus id

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves cell line information using its Cellosaurus ID.

```APIDOC
## Get cell line by cellosaurus id

### Description
Retrieves cell line information using its Cellosaurus ID.

### Method
GET

### Endpoint
/cell_line

### Parameters
#### Query Parameters
- **cellosaurus_id** (string) - Required - The Cellosaurus identifier for the cell line.

### Response
#### Success Response (200)
- **cell_chembl_id** (string) - The ChEMBL identifier for the cell line.
- **cell_description** (string) - A description of the cell line.
- **cell_id** (integer) - The internal ChEMBL ID for the cell line.
- **cell_name** (string) - The name of the cell line.
- **cell_source_organism** (string) - The organism from which the cell line was derived.
- **cell_source_tax_id** (integer) - The taxonomic ID of the source organism.
- **cell_source_tissue** (string) - The tissue from which the cell line was derived.
- **cellosaurus_id** (string) - The Cellosaurus identifier for the cell line.
- **cl_lincs_id** (string) - The LINCS ID for the cell line.
- **clo_id** (string) - The CLO identifier for the cell line.
- **efo_id** (string) - The EFO identifier for the cell line.

### Request Example
```python
from chembl_webresource_client.new_client import new_client

cell_line = new_client.cell_line
res = cell_line.filter(cellosaurus_id="CVCL_0417")
```

### Response Example
```json
[
  {
    "cell_chembl_id": "CHEMBL3307686",
    "cell_description": "MDA-MB-435 (Breast metastasis of melanoma cells",
    "cell_id": 687,
    "cell_name": "MDA-MB-435",
    "cell_source_organism": "Homo sapiens",
    "cell_source_tax_id": 9606,
    "cell_source_tissue": "Breast metastasis of melanoma cells",
    "cellosaurus_id": "CVCL_0417",
    "cl_lincs_id": null,
    "clo_id": null,
    "efo_id": "EFO_0001213"
  }
]
```
```

--------------------------------

### Get all activities with a pChEMBL value for a molecule

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all activities for a specific molecule (CHEMBL25) that have a non-null pChEMBL value.

```APIDOC
## Get all activities with a pChEMBL value for a molecule

### Description
Retrieves all activities for a molecule (CHEMBL25) that have a pChEMBL value.

### Method
```python
activities = new_client.activity
res = activities.filter(molecule_chembl_id="CHEMBL25", pchembl_value__isnull=False)
```

### Response Example
```json
138
```
```

--------------------------------

### Configure ChEMBL Client Settings

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Import and adjust settings for caching, timeouts, retries, and API endpoints before creating client objects. Caching can be disabled, timeouts extended, cache expiration adjusted, and concurrent connection limits modified.

```python
from chembl_webresource_client.settings import Settings

s = Settings.Instance()

# Disable caching entirely (useful for testing)
s.CACHING = False

# Extend the per-request timeout (seconds)
s.TIMEOUT = 10

# Cache entries expire after 48 hours instead of the default 24
s.CACHE_EXPIRE = 60 * 60 * 48

# Limit concurrent HTTP connections (default 50)
s.CONCURRENT_SIZE = 20

# Clear the local SQLite cache
s.clear_cache()

print(s)
# ChEMBL API client settings:
#  'CACHE_EXPIRE': 172800,
#  'CACHING': False,
#  'CONCURRENT_SIZE': 20,
#  ...
```

--------------------------------

### Initialize New ChEMBL Client

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Create a new client object to access ChEMBL REST API endpoints. Available resources include molecule, target, activity, and more.

```python
from chembl_webresource_client.new_client import new_client

# Available resources (attributes on new_client):
# molecule, target, activity, assay, document, drug, drug_indication,
# compound_record, molecule_form, similarity, substructure,
# cell_line, tissue, mechanism, metabolism, ...
```

--------------------------------

### Get all IC50 activities related to the hERG target

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all IC50 activities associated with the hERG target (KCNH2).

```APIDOC
## Get all IC50 activities related to the hERG target

### Description
Retrieves all IC50 activities related to the hERG target (Voltage-gated inwardly rectifying potassium channel KCNH2).

### Method
```python
target = new_client.target
activity = new_client.activity
herg = target.filter(pref_name__iexact='Voltage-gated inwardly rectifying potassium channel KCNH2').only('target_chembl_id')[0]
herg_activities = activity.filter(target_chembl_id=herg['target_chembl_id']).filter(standard_type="IC50")
```

### Response Example
```json
13200
```
```

--------------------------------

### UniChem Client: Resolve InChI Key to InChI

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Convert an InChI Key to its corresponding InChI string representation using the UniChem client.

```python
# Resolve InChI Key → InChI
inchi_data = unichem.inchiFromKey('AAOVKJBEBIDNHE-UHFFFAOYSA-N')
print(inchi_data[0]['standardinchi'])
# InChI=1S/C16H13ClN2O/c1-19-14...
```

--------------------------------

### new_client — Main Data API

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

`new_client` provides a pre-built client object with attributes corresponding to ChEMBL REST endpoints. Each attribute is a `QuerySet` supporting filtering, ordering, field selection, and slicing.

```APIDOC
## new_client — Main Data API

`new_client` is a pre-built client object whose attributes correspond to every ChEMBL REST endpoint. Each attribute is a `QuerySet` that supports Django-style filtering, ordering, field selection, and slicing.

```python
from chembl_webresource_client.new_client import new_client

# Available resources (attributes on new_client):
# molecule, target, activity, assay, document, drug, drug_indication,
# compound_record, molecule_form, similarity, substructure,
# cell_line, tissue, mechanism, metabolism, ...
```
```

--------------------------------

### CLI tools: chembl_sim

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Documentation for the `chembl_sim` command-line tool, which performs similarity searches based on ChEMBL IDs or SMILES, with options for similarity threshold, input/output formats, and data sources.

```APIDOC
### `chembl_sim` — Similarity search

```bash
# Similarity search at default 95% threshold
echo "CHEMBL25" | chembl_sim -s chembl_id

# Custom threshold (70%), SMILES input, SDF output
echo "CC(=O)Oc1ccccc1C(=O)O" | chembl_sim -s smi -t 70 -d sdf -o results.sdf

# Human-readable tab-separated output
chembl_sim -i compounds.smi -s smi -t 80 -d chembl_id -H
```
```

--------------------------------

### Sort Molecules by Molecular Weight (Ascending)

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Retrieves molecules with `max_phase` equal to 4 and sorts them in ascending order based on their molecular weight. Requires importing `new_client`.

```python
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule

# Ascending by molecular weight
by_mw = molecule.filter(max_phase=4).order_by('molecule_properties__mw_freebase')
print(by_mw[0]['molecule_properties']['mw_freebase'])   # smallest MW first
```

--------------------------------

### Retrieve ChEMBL Molecules in SDF Format

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Set the output format to 'sdf' to retrieve binary molfile chunks. Remember to reset the format to 'json' for subsequent JSON-based requests.

```python
from chembl_webresource_client.new_client import new_client

Molecule = new_client.molecule

# Return natural product drugs as SDF
Molecule.set_format('sdf')
natural_drugs = Molecule.filter(natural_product=1)
sdf_data = b'$$$$'.join([n for n in natural_drugs if n])
print(len(natural_drugs))   # ~1950

# Reset to JSON
Molecule.set_format('json')
```

--------------------------------

### Get molecules with molecular weight <= 300

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves a list of molecules whose free base molecular weight is less than or equal to 300.

```APIDOC
## Get molecules with molecular weight <= 300

### Description
Retrieves molecules with a free base molecular weight less than or equal to 300.

### Method
```python
molecule = new_client.molecule
light_molecules = molecule.filter(molecule_properties__mw_freebase__lte=300)
```

### Response Example
```json
367682
```
```

--------------------------------

### Sort Molecules by Molecular Weight (Descending)

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Retrieves molecules with `max_phase` equal to 4 and sorts them in descending order based on their molecular weight. Requires importing `new_client`.

```python
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule

# Descending
by_mw_desc = molecule.filter(max_phase=4).order_by('-molecule_properties__mw_freebase')
```

--------------------------------

### Paginate Molecule Results (Records 100-110)

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Fetches records 100 through 110 of approved molecules (max_phase=4) using slicing. This demonstrates offset-based pagination for accessing specific data windows. Requires importing `new_client`.

```python
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
all_approved = molecule.filter(max_phase=4)

# Records 100-110
second_window = list(all_approved[100:110])
print(len(second_window))   # 10
```

--------------------------------

### Get IC50 activities for hERG target

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Fetches all IC50 binding activities associated with the hERG target (KCNH2). This is useful for assessing potential cardiotoxicity.

```python
from chembl_webresource_client.new_client import new_client

Target = new_client.target
Activity = new_client.activity
herg = Target.filter(pref_name__iexact='Voltage-gated inwardly rectifying potassium channel KCNH2').only('target_chembl_id')[0]
herg_activities = Activity.filter(target_chembl_id=herg['target_chembl_id']).filter(standard_type="IC50")

len(herg_activities)
```

--------------------------------

### UniChem Client: Connectivity Search

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Perform an advanced connectivity search to find structurally identical compounds across specified sources. This requires providing the compound identifier, its source ID, and the target sources for the search.

```python
# Connectivity search (advanced — find structurally identical compounds across sources)
connectivity_results = unichem.connectivity('CHEMBL25', src_id=1, sources=1)
```

--------------------------------

### Get Many Molecules by IDs

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves data for multiple molecules by providing a list of their ChEMBL IDs. You can specify the fields to return using the `only` method.

```APIDOC
## Get Many Molecules by IDs

### Description
Retrieves data for multiple molecules by providing a list of their ChEMBL IDs. The `only` method can be used to specify which fields to include in the response.

### Method
`molecule.filter()`

### Parameters
#### Query Parameters
- **molecule_chembl_id__in** (list of strings) - Required - A list of ChEMBL IDs to search for.

#### Request Body
None

### Request Example
```python
from chembl_webresource_client.new_client import new_client

molecule = new_client.molecule
mols = molecule.filter(molecule_chembl_id__in=['CHEMBL25', 'CHEMBL192', 'CHEMBL27']).only(['molecule_chembl_id', 'pref_name'])
```

### Response
#### Success Response (200)
- **molecule_chembl_id** (string) - The ChEMBL ID of the molecule.
- **pref_name** (string) - The preferred name of the molecule.

#### Response Example
```json
[
  {'molecule_chembl_id': 'CHEMBL25', 'pref_name': 'ASPIRIN'},
  {'molecule_chembl_id': 'CHEMBL27', 'pref_name': 'PROPRANOLOL'},
  {'molecule_chembl_id': 'CHEMBL192', 'pref_name': 'SILDENAFIL'}
]
```
```

--------------------------------

### UniChem Client: Map Compound Between Databases

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Translate a compound identifier from one source database (e.g., ChEMBL) to another (e.g., PubChem) using the UniChem client's mapping functionality.

```python
# Translate a compound from one source database (src_id=1 = ChEMBL) to another
mapping = unichem.get('CHEMBL25', src_id=1, to_src_id=22)  # 22 = PubChem
print(mapping)
```

--------------------------------

### Get all activities for a specific target with assay type B (binding)

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all binding activities (assay type 'B') for a given target ChEMBL ID.

```APIDOC
## Get all activities for a specific target with assay type B (binding):

### Description
Retrieves all activities for a specific target (CHEMBL3938) with assay type B (binding).

### Method
```python
activity = new_client.activity
res = activity.filter(target_chembl_id='CHEMBL3938', assay_type='B')
```

### Response Example
```json
860
```
```

--------------------------------

### Utils Client: Convert SMILES to CTAB (MDL Molfile)

Source: https://context7.com/chembl/chembl_webresource_client/llms.txt

Use the `utils` client to convert a SMILES string into a CTAB (MDL Molfile) format. This is a fundamental step for many cheminformatics operations.

```python
from chembl_webresource_client.utils import utils
import json

# SMILES → CTAB (MDL molfile)
ctab = utils.smiles2ctab('O=C(Oc1ccccc1C(=O)O)C')
print('V2000' in ctab)   # True
```

--------------------------------

### Get molecules with no Rule-of-Five violations

Source: https://github.com/chembl/chembl_webresource_client/blob/master/demo_wrc.ipynb

Retrieves all molecules in the ChEMBL database that satisfy Lipinski's Rule of Five (0 violations). This is a common filter for drug-likeness.

```python
from chembl_webresource_client.new_client import new_client

Molecule = new_client.molecule
no_violations = molecule.filter(molecule_properties__num_ro5_violations=0)
len(no_violations)
```