ligandai 0.6.4

Official Python SDK for the LIGANDAI (TM) platform — peptide design, structure prediction, scoring, and discovery.

LIGANDAI Python SDK

Official Python SDK for the LIGANDAI platform — peptide design, structure prediction, scoring, and discovery.

v0.6.0 — client.structures.get(gene) now accepts pdb_code=, isoform=, species=, and declared_gene_set= kwargs so SDK callers can pin a specific PDB, an isoform (e.g. CLDN18.2), a non-human species (mouse / rat / cyno / rhesus / pig / dog / rabbit / zebrafish / chimp), or force a monomer-vs-multimer disambiguation. New: list_isoforms(gene) and list_species(gene) to enumerate. Backwards-compatible — no kwargs = unchanged human-default fast path. Also: tier resolution is now max(key_prefix_tier, account_tier) so an upgraded enterprise account with a pro-prefixed key gets enterprise privs (no more post-upgrade 401s). Backend resolver parallelized: high-PDB-count genes (KRAS, EGFR, TP53) resolve in ~2 s instead of the prior 90 s timeout, with a 6 h in-process LRU cache for repeats. See CHANGELOG.md for details.

v0.5.6 — SDK hardening: gpu="b200_plus" is the only accepted GPU type (2x/4x/8x B200 / H100 / A100 raise LigandAIInvalidConfig before any network call); identical fold / fold_batch calls within 24h return the cached Job handle from a local sqlite at ~/.ligandai/submitted.db; client-side credit pre-flight raises LigandAIInsufficientCredits if your balance can't cover the batch. See Concurrency & Quota and Credit Tracking below, or CHANGELOG.md.

v0.5.0 — peptides.list(program_id) now works (no more TypeError), plus new peptides.search(...), structures.list(program_id), and structures.get_pdb(id). See docs/api_reference.md, docs/workflows.md, and docs/error_codes.md, or CHANGELOG.md.

Concurrency & Quota

The SDK enforces tier limits client-side before submitting GPU work. Your tier (inferred from the API-key prefix) caps the number of in-flight GPU jobs:

Tier	Concurrent GPU jobs
free	1
basic	4
academia	16
pro	25
enterprise	50
superadmin	50

When you exceed your cap, the SDK raises LigandAIConcurrencyLimit immediately — no network round-trip, no wasted GPU minutes. Inspect in-flight submissions via:

for row in client.submitted_set.list_in_flight(client.api_key_hash):
    print(row["submission_hash"][:12], row["kind"], row["job_id"])

GPU type policy

The SDK targets a single GPU class: B200+ ("b200_plus"). Multi-GPU folds (2x/4x/8x B200) are not exposed through the public SDK. Passing gpu="b200_2x", gpu="b200_4x", gpu="b200_8x", or any non-b200_plus value (including bare b200, h100, a100, etc.) raises LigandAIInvalidConfig before the network call.

Local dedupe

Identical client.fold(...) / client.fold_batch(...) calls within a 24-hour window return the cached Job handle instead of re-submitting — saving credits and GPU slots. Submission identity is sha256(peptide_set + receptor_seq + gpu + params) so re-ordering a peptide list does not produce a "different" submission. To force a fresh submission, pass force_resubmit=True:

# First call: POSTs and records in ~/.ligandai/submitted.db.
job = client.fold_batch(["ACDE", "PQRS"], target_gene="EGFR", diffusion_samples=4)

# Second identical call: returns the cached Job, no HTTP.
same_job = client.fold_batch(["PQRS", "ACDE"], target_gene="EGFR", diffusion_samples=4)
assert same_job.batch_id == job.batch_id

# Force a real re-submission (e.g. after a server-side cache invalidation).
new_job = client.fold_batch(["ACDE", "PQRS"], target_gene="EGFR",
                            diffusion_samples=4, force_resubmit=True)

The dedupe DB lives at ~/.ligandai/submitted.db (mode 0600). Failed submissions are eligible for retry — only submitted and completed rows within the window block re-submit.

Credit Tracking

Every fold / fold_batch call pre-checks your credit balance against the estimated cost; if you can't afford the batch, the SDK raises LigandAIInsufficientCredits BEFORE any HTTP work. Catch it like:

from ligandai import LigandAI
from ligandai.errors import LigandAIInsufficientCredits

client = LigandAI()
try:
    job = client.fold_batch(
        peptides=my_500_peps,
        target_gene="EGFR",
        diffusion_samples=4,
        sampling_steps=100,
    )
except LigandAIInsufficientCredits as e:
    print(f"Need {e.required:,} cr; have {e.available:,} (shortfall {e.shortfall:,}).")
    print("Top up at https://ligandai.com/account/billing.")

Superadmin / unlimited accounts (is_unlimited=True) skip the pre-flight and rely on the server's authoritative gate.

The SDK also keeps a local credit-consumption ledger at ~/.ligandai/credit_ledger.db for offline audit:

events = client.credit_ledger.recent_events(client.api_key_hash, limit=20)
for e in events:
    print(e["ts"], e["kind"], e["job_id"], e["estimated"], "→", e["actual"])

Both local databases are mode 0600 under a 0700 parent directory.

License & Terms — By installing or using this SDK you agree to the LigandAI Terms of Service and End User License Agreement. API usage is logged for billing and abuse prevention. Submitted sequences and job artifacts may be retained under those terms. See LICENSE for the full agreement.

pip install ligandai

The SDK checks PyPI once per process when a client is created. If a newer valid ligandal/ligandai-python-sdk release exists, it emits:

python -m pip install --upgrade ligandai

Set LIGANDAI_SKIP_VERSION_CHECK=1 in hermetic CI if network checks are not allowed.

from ligandai import LigandAI, ResidueRange

client = LigandAI(api_key="lgai_pro_...")
print(f"Tier: {client.tier}, Credits: {client.credits}")

# Find tissue-specific surface markers
markers = client.discovery.tissue_markers(target_tissues=["Liver"], top_n=2000)

# Resolve a structure for the top marker
gene = markers.top[0].gene
structure = client.structures.get(gene)
analysis = client.structures.analyze(gene, analysis_depth="full")

# Generate peptides targeting the recommended pocket
pocket_ranges = []
if analysis.recommended_pocket:
    pocket_ranges = [analysis.recommended_pocket]

job = client.peptides.generate(
    gene=gene,
    num_peptides=50,
    target_residues=pocket_ranges,
    targeting_strategy="pocket_targeted",
    auto_fold=True,
    top_n_fold=25,
)

# Wait for completion (generation + auto-fold)
result = job.wait(timeout=1800)
print(f"Got {len(result.peptides)} peptides, top iPSAE: {result.peptides[0].ipsae}")

Designing against a specific PDB ID + chain

For a multimer like PDB 9MIR (chains A/B/C/D) where you only want to design against chain C, fetch the structure by PDB ID and pass target_chains:

client = LigandAI()
struct = client.structures.from_pdb("9MIR") # confirms the PDB resolves
job = client.peptides.generate(
    gene="9MIR", # PDB ID accepted as identifier
    target_chains=["C"], # restrict design to chain C
    num_peptides=50,
    auto_fold=True,
    top_n_fold=10,
)

Designing against a custom CIF/PDB on disk

from pathlib import Path

client = LigandAI()
up = client.proteins.upload_pdb(
    file=Path("/path/to/relaxed.cif"),
    gene="MY_TARGET",
    custom_name="my_relaxed_2026_05_07",
)
job = client.peptides.generate(
    gene="MY_TARGET",
    variant_id=up.id,
    target_chains=["A"], # optional chain restriction on the upload
    num_peptides=25,
    auto_fold=True,
)

Pocket-targeted generation

Selected pockets can span one or more chains. The helper below compresses arbitrary selected residues into the continuous chain ranges expected by the generation API:

from ligandai import LigandAI, ResidueRange

client = LigandAI(api_key="lgai_basic_...")

target_residues = [
    *ResidueRange.from_residues([34, 35, 36, 41, 42], chain="A", label="EC pocket 1"),
    *ResidueRange.from_residues([102, 103, 104], chain="B", label="interface pocket"),
]

job = client.peptides.generate(
    gene="EGFR",
    num_peptides=25,
    target_residues=target_residues,
    targeting_strategy="pocket_targeted",
    quality_guided=True,
    auto_fold=True,
)

Authentication

# 1. Pass explicitly
client = LigandAI(api_key="lgai_basic_...")

# 2. Read from env var (preferred for prod)
# $ export LIGANDAI_API_KEY=lgai_basic_...
client = LigandAI()

# 3. Custom base URL (dev / on-prem / enterprise)
client = LigandAI(api_key="...", base_url="http://localhost:8000")

Any authenticated LIGANDAI account, including free accounts, can create API keys from account settings in the Developer/API Keys area. API keys identify the account; the API still gates feature access by tier, credits/tokens, and GPU limits.

API keys carry a tier prefix:

Prefix	Tier	What it can do
lgai_free_*	free	quality-guided generation up to 10 peptides, 10 folds, 3 targets, 1 folding GPU
lgai_basic_*	basic	up to 100 peptides, paid folding allowance, 4 folding GPUs
lgai_edu_*	academia	up to 300 peptides, academia guidance modules, 16 folding GPUs
lgai_pro_*	pro	up to 300 peptides, transcriptomics analysis, bivalent, 25 folding GPUs
lgai_ent_*	enterprise	everything + batch operations + priority queue
lgai_sa_*	superadmin	all features (internal)

The client detects the tier from the prefix at construction — no network call.

client.tier # "pro"
client.credits # int
client.feature_allowed("...") # bool
client.max_peptides_per_generation
client.max_folds_per_generation
client.max_targets_per_generation
client.max_concurrent_gpu_slots
client.rate_limit_per_minute

When a method requires a higher tier than the key carries, it raises LigandAITierError client-side, before sending the request.

For agent-specific billing, token, API-key, and Claude Skill routing, see docs/agents.md.

Resource Namespaces

Namespace	Endpoints	What it does
client.account	/api/auth/user, /api/user-credits, ...	profile, credits, tier limits
client.receptors	/api/receptordb/*	search, browse, download PDBs
client.structures	/api/structure/*, /api/gene-resolver/*	gene → PDB / AlphaFold
client.proteins	/api/protein-info/*, /api/protein-variants/*	UniProt info, variants, custom PDBs
client.discovery	/api/transcriptomics/*, /api/scrna/*, /api/geo-import/*	tissue markers, scRNA, GEO import
client.diseases	/api/disease-viewer/*	disease search, mutations
client.goals	/api/autoresearch/*	persistent goal-directed AutoResearch runs
client.peptides	/api/ptf/parallel/*, /api/folding/*, /api/v1/deltaforge/score-pdb	generate, fold, score
client.deltaforge	/api/v1/deltaforge/score-pdb, /api/v1/deltaforge/score-fold, /api/v1/deltaforge/batch-score-fold	thermodynamic scoring (ΔG/Kd)
client.ligands	/api/v1/score/ligand	small-molecule Kd scoring (free-tier)
client.bivalent	/api/ligandforge/bivalent/*	bispecific design (pro+)
client.synthesis	/api/synthesis-checkout/*, /api/adaptyv/*	quote, cart, order
client.memory	/api/episodic-memory/*	memory search & save
client.programs	/api/ptf/programs/*, /api/ptf/sessions/*	programs, projects, sessions
client.charts	/api/charts/*	matplotlib chart generation
client.reports	/api/reports/*	PDF report generation
client.jobs	/api/jobs/*	list, cancel, stream

Billing & Account Management (v0.3.0+)

# Check balance and runway
bal = client.account.get_balance()
print(f"{bal.credits} credits, {bal.days_remaining:.1f} days runway")

# Auto top-up when low
if bal.credits < 10000:
    client.account.top_up(amount_usd=200)

# Estimate cost before running a big job
est = client.peptides.estimate_cost(num_peptides=1000, auto_fold=True, fold_top_n=100)
print(f"This run will cost ~{est.credits} credits (${est.cost_usd:.2f})")

# Configure automatic top-ups
client.account.configure_auto_topup(
    enabled=True,
    threshold_credits=5000,
    amount_usd=200,
)

# Inspect recent transactions
txns = client.account.billing_usage(period="30d")
for t in txns[:5]:
    print(f"[{t.type}] {t.amount:+d} credits — {t.description}")

Track credits for a local agent or notebook run

Pass a stable client_session_id to tag every API request from a Claude Code, Codex, notebook, or pipeline run. The dashboard exposes the same run ID under Account Billing -> API Activity.

client = LigandAI(client_session_id="codex-il31-screen-20260505")

with client.session("codex-il31-screen-20260505") as run:
    job = client.peptides.generate(gene="IL31", num_peptides=25, auto_fold=True)
    result = job.wait()

print(run.credits_used)

usage = client.account.session_usage("codex-il31-screen-20260505")
print(usage.summary.total_calls, usage.summary.credits_used)

Persistent Goal Runs (v0.3.2+)

Goal runs are Automatic Mode jobs: they can keep running on the server and spending credits after your Python process exits until stopped or capped. The SDK requires automatic_mode=True as an explicit acknowledgement. This server capability is currently limited to internal pilot accounts.

run = client.goals.start(
    "Generate and fold IL31 peptides until at least five candidates exceed the iPSAE threshold",
    automatic_mode=True,
    budget_cap_credits=5000,
    max_iterations=3,
    conversation_id="optional-conversation-id",
    program_id="optional-ptf-program-id",
)

status = client.goals.get(run.run_id)
print(status.status, status.credits_consumed, status.budget_cap_credits)
print(status.automatic_mode_acknowledged, status.automatic_mode_acknowledged_at)
print(status.satisfaction_status, status.acceptance_criteria, status.evaluation_history[-1:])

graph = client.goals.graph(run.run_id)
print(graph.progress.percent, graph.next_actions[:1], graph.blockers)
for item in graph.checklist:
    print(item.status, item.type, item.label)

for event in client.goals.stream(run.run_id):
    print(event.type, event.run_id)
    if event.type in {"completed", "failed"}:
        break

client.goals.pause(run.run_id)
client.goals.resume(run.run_id)
client.goals.stop(run.run_id)

DeltaForge Scoring

DeltaForge predicts binding thermodynamics (ΔG / Kd) plus a binder/non-binder call. Use the client.deltaforge namespace. Auth is Authorization: Bearer <api_key> (handled by the client). The production scorer is selected server-side with scorer="auto"; the exact model that ran is returned on score.scorer_version.

Canonical endpoints (these are the ONLY valid paths):

Method	HTTP endpoint
client.deltaforge.score_pdb(...)	POST /api/v1/deltaforge/score-pdb
client.deltaforge.score_fold(fold_job_id, ...)	POST /api/v1/deltaforge/score-fold
client.deltaforge.batch_score_fold([...])	POST /api/v1/deltaforge/batch-score-fold

There is no /api/binder-scoring/deltaforge endpoint — that path returns 404. Use the /api/v1/deltaforge/* paths above.

# 1) Score your own folded PDB. fold_* are optional Boltz-2 confidence metrics
# used for the binder/non-binder call; the affinity (dg/kd_nm) returns
# independently. Credits are charged only on a successful score.
score = client.deltaforge.score_pdb(
    pdb_file="complex.pdb",
    receptor_chains=["A", "C"],
    peptide_chain="B",
    scorer="auto", # auto | current | v10 | v10_2 | unified
    fold_ipsae=0.72,
    fold_iptm=0.84,
    fold_complex_plddt=91.2,
    include_pae=False, # attach NxN PAE matrix when available
)
print(score.dg, score.kd_nm, score.scorer_version)
print(score.predicted_binder_call, score.predicted_non_binder_reasons)
for pair in score.pair_scores or []:
    print(pair.receptor_chain, pair.peptide_chain, pair.dg, pair.contacts)

# 2) Score a fold you ALREADY ran (no re-fold). Pass the fold job id; the stored
# PDB + fold metrics (iptm/ptm/ipsae/plddt) are pulled and forwarded for you.
score = client.deltaforge.score_fold(
    "fold_1780410230005_wzgke1p5f",
    include_pae=True, # NxN PAE on score.pae when resolvable
)
print(score.dg, score.kd_nm, score.iptm, score.ptm, score.ipsae, score.plddt_mean)
if score.pae is not None:
    print("PAE", len(score.pae), "x", len(score.pae[0]))
else:
    print("PAE status:", score.pae_status) # 'pending' | 'unavailable'

# 3) Batch-score many existing folds; per-binder dg/kd_nm + all fold metrics.
out = client.deltaforge.batch_score_fold(
    ["fold_a", "fold_b", "fold_c"],
    include_pae=False,
)
for r in out["results"]:
    print(r["foldJobId"], r["sequence"], r["delta_g"], r["kd_nm"], r["classification"])

# CSV export (PAE summarized as pae_shapeN / pae_status columns when requested):
csv_text = client.deltaforge.batch_score_fold_csv(["fold_a", "fold_b"], include_pae=True)
open("scores.csv", "w").write(csv_text)

iPTM is generally more reliable than iPSAE (which can be inflated); both are returned. The legacy client.peptides.score_pdb(...) remains available and now also accepts include_pae=.

Folding Controls and Peptide Viewing (v0.3.3+)

Direct SDK folds default to one diffusion sample. Increase num_trajectories, sampling_steps, recycling_steps, or step_scale only when you need ensemble-validation depth. On eligible direct human receptor or receptor-complex folds, set contribute_to_receptordb=True to request ReceptorDB contribution and the documented discount.

job = client.peptides.generate(
    gene="IL31",
    num_peptides=25,
    auto_fold=True,
    top_n_fold=5,
    num_trajectories=4,
    folding_mode="parallel",
    fold_strategy="top_ranked",
    sampling_steps=50,
)

fold_job = client.peptides.fold(
    ["ACDEFGHIK", "MNPQRSTVWY"],
    sampling_steps=1000,
    recycling_steps=5,
    num_trajectories=10,
    step_scale=1.2,
    contribute_to_receptordb=True,
)

Batch fold against a fixed receptor (v0.5.5+)

client.peptides.fold_batch(peptides, target_gene=...) submits N peptides against one fixed receptor in parallel — each peptide is folded as a 2-chain complex (chain A = receptor, chain B = peptide). Pass exactly one of target_gene, receptor_pdb, or receptor_sequence. Peptide input accepts bare AA strings or FASTA blocks (multi-record supported).

Billing is 100 credits per fold per trajectory, with a max(1.0, sampling_steps / 50) multiplier — the full batch cost is charged upfront. HTTP 402 if balance is short.

# Gene-based receptor (canonical PDB or human-proteome lookup)
job = client.peptides.fold_batch(
    peptides=["ACDEFGHIK", "MNPQRSTVWY", "DPVQETICK"],
    target_gene="EGFR",
    diffusion_samples=4,
)
print(job.batch_id, job.total_cost_credits)
results = job.wait(on_progress=lambda s: print(s["done"], "/", s["total"]))
for fold in results:
    if fold is not None:
        print(fold.iptm, fold.ipsae)

# Custom PDB receptor
job = client.peptides.fold_batch(
    peptides=peptide_library,
    receptor_pdb="receptors/my_target.pdb", # path OR raw PDB content
    receptor_name="MY_TARGET_v2",
    sampling_steps=100, # 2× billing multiplier
)

# FASTA input (server parses multi-record blocks)
with open("candidates.fasta") as fh:
    job = client.peptides.fold_batch(
        peptides=[fh.read()],
        target_gene="CD47",
    )

BatchFoldJob exposes batch_id, jobs (per-peptide submission metadata), total_cost_credits, peptide_count, trajectories_per_peptide, receptor, sub_jobs, results/folds, plus wait(timeout=, poll_interval=, on_progress=) and cancel(). See examples/23_fold_batch.py for the full workflow.

from ligandai import (
    align_candidates_to_receptor,
    load_peptide_results,
    rank_peptides,
    serve_dashboard,
    write_dashboard,
)

candidates = load_peptide_results(["fold_results.jsonl"])
ranked = rank_peptides(candidates, score="ipsae", limit=10)
aligned = align_candidates_to_receptor(ranked, "base_receptor.pdb", "aligned")
handle = write_dashboard(aligned, "peptide_dashboard")
serve_dashboard(handle, open_browser=True)

Terminal rendering can also launch ProteinView by Tristan Farmer / 001TMF, MIT License: https://github.com/001TMF/ProteinView.

Guidance Modules (v0.2.0+)

Quality-guided generation is available to all authenticated tiers, including free. Academia, pro, and enterprise keys unlock immunogenicity guidance, serum stability guidance, and logits-style advanced outputs:

# Immunogenicity guidance — reduce MHC-I/II epitopes and improve humanness
job = client.peptides.generate(
    gene="EGFR",
    num_peptides=200,
    immunogenicity=True,
    immuno_strength=2.5,
    immuno_modules={"mhc_i": True, "mhc_ii": True, "humanness": True},
)

# Serum stability — resist trypsin/DPP-IV/chymotrypsin cleavage
job = client.peptides.generate(
    gene="EGFR",
    num_peptides=200,
    serum_stability=True,
    stability_strength=2.0,
    stability_mode="resist",
    stability_modules={"trypsin": True, "chymotrypsin": True, "dppiv": True},
)

# Extended plasma half-life
job = client.peptides.generate(
    gene="EGFR",
    num_peptides=200,
    halflife="extended",
    halflife_strength=2.5,
)

# Charge / solubility filtering (server-tier gated)
# Keep only peptides with net charge < -1.0
job = client.peptides.generate(
    gene="EGFR",
    num_peptides=200,
    charge_mode="lt",
    charge_value=-1.0,
)

# Cyclic peptides — terminal Cys-Cys disulfide (primary Adaptyv synthesis route)
# Requires academia/pro/enterprise tier.
job = client.peptides.generate(
    gene="EGFR",
    num_peptides=100,
    length_range=(12, 22), # cyclic-friendly length range
    cyclic_mode="disulfide",
    strict_recombinant=True, # forbid internal Cys (required for Adaptyv path)
)

result = job.wait(timeout=1800)
for p in result.peptides:
    if p.stability_scores:
        print(f"{p.sequence}: grade={p.stability_scores.stability_grade}, "
              f"halflife={p.stability_scores.predicted_halflife_hours:.1f}h")
    if p.immuno_scores:
        print(f" immuno_grade={p.immuno_scores.immuno_grade}, "
              f"pop_coverage={p.immuno_scores.population_coverage_pct:.0f}%")
    if p.cyclic_mode and p.cyclic_mode != "none":
        print(f" cyclic={p.cyclic_mode}")

Long-Running Jobs

Generation, folding, and scoring submit GPU work and return a Job:

job = client.peptides.generate(gene="EGFR", num_peptides=10)
job.id # str
job.status # "queued" | "running" | "complete" | "failed"
job.progress # 0-100 or None
job.estimated_credits

# Block until done
result = job.wait(timeout=1800, poll_interval=2.0)

# Or stream live progress events (SSE)
for event in job.stream():
    print(f"{event.stage}: {event.message} ({event.progress})")

# Cancel
job.cancel()

Async equivalents:

import asyncio
from ligandai import AsyncLigandAI

async def design_for_genes(genes):
    async with AsyncLigandAI() as client:
        jobs = await asyncio.gather(*[
            client.peptides.generate(gene=g, num_peptides=10) for g in genes
        ])
        results = await asyncio.gather(*[j.wait() for j in jobs])
        return results

results = asyncio.run(design_for_genes(["EGFR", "HER2", "KIT"]))

Errors

from ligandai import (
    LigandAIError, # base
    LigandAIAuthError, # 401 — invalid/expired/revoked key
    LigandAIUpgradeRequired, # 402 — caller's tier doesn't include the surface
    LigandAICreditError, # 402 — insufficient credits for operation
    LigandAITierError, # 403 — tier escalation needed
    LigandAIForbidden, # 403 — pilot allowlist, EULA, ownership
    LigandAINotFoundError, # 404
    LigandAIRateLimitError, # 429 — rate limit
    LigandAIServerError, # 5xx (auto-retried)
    LigandAIValidationError, # 400/422
)

try:
    detail = client.peptides.get(12345)
except LigandAIUpgradeRequired as e:
    print(f"Upgrade: {e.current_tier} → {e.required_tier} ({e.upgrade_url})")
except LigandAICreditError as e:
    print(f"Need {e.required} credits, have {e.available}")

See docs/error_codes.md for the full table of HTTP status codes, server code strings, and matching SDK exceptions.

Retry & Rate Limiting

The SDK automatically retries on 429, 5xx, and transient network errors with exponential backoff (configurable via max_retries=). It also respects Retry-After and X-RateLimit-Reset headers.

Per-tier rate limits:

Tier	req/min
free	10
basic	20
academia	30
pro	60
enterprise	300

ReceptorDB-restricted Client

For receptordb.com users, a thinner client exposes only browse / search / download (no API key required for read endpoints):

from ligandai import ReceptorDBClient

client = ReceptorDBClient()
hits = client.search("EGFR")
client.download_pdb(hits[0].complex_id, "egfr.pdb")

# With API key — fold/generate
client = ReceptorDBClient(api_key="lgai_basic_...")
job = client.fold(sequences=["MAEEPQSD..."], target_gene="EGFR")

Typed Models

All request/response shapes are pydantic models. IDE autocompletion works out of the box, including for nested fields:

from ligandai import BivalentTarget, LinkerConfig

session = client.bivalent.start(
    target1=BivalentTarget(gene="PDCD1", chain="A"),
    target2=BivalentTarget(gene="CD274", chain="A"),
    linker=LinkerConfig(position="C", length_min=8, length_max=20),
    binder_length_min=15,
    binder_length_max=40,
    num_designs=200,
)
print(session.id, session.status)

Examples

See examples/ for complete worked demos:

• examples/01_quickstart.py — auth, tier check, simple search
• examples/02_end_to_end.py — discovery → structure → generate → fold → score → cart
• examples/03_bivalent.py — PD-1 / PD-L1 bispecific design
• examples/04_async_parallel.py — design for many genes concurrently
• examples/05_custom_variant.py — fold a mutation, save as variant, regenerate
• examples/06_streaming.py — live SSE progress

Development

git clone https://github.com/ligandal/ligandai-python-sdk
cd ligandai-python-sdk
pip install -e ".[dev]"
pytest
mypy ligandai/
ruff check ligandai/

License

Proprietary. By installing or using this SDK you agree to the LigandAI Terms of Service, the LigandAI End User License Agreement, and the license terms in LICENSE.