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Fix pipeline MSA/AI stall, add SwissADME-parity ADMET panel, PubChem search, docking ligand data
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import os
import logging
from app.config import settings
from app.ai.prompts import get_prompt
logger = logging.getLogger(__name__)
class LLMClient:
def __init__(self):
self.api_key = settings.GROQ_API_KEY
self.fallback_key = settings.GOOGLE_API_KEY
self.model = settings.DEFAULT_MODEL
self.fallback_model = "gemini/gemini-2.0-flash"
self.pro_model = settings.PRO_MODEL
def has_api_key(self) -> bool:
return bool(self.api_key) or bool(self.fallback_key)
def get_providers(self) -> list[dict]:
providers = []
if self.api_key:
providers.append({"model": self.model, "api_key": self.api_key, "name": "groq"})
if self.fallback_key:
providers.append({"model": self.fallback_model, "api_key": self.fallback_key, "name": "gemini"})
return providers
def get_all_candidates(self) -> list[dict]:
"""Primary providers plus any explicitly-configured backups, in preference order.
Used by the streaming interpreter so a rate-limited provider can fall
back to another model without the user seeing a raw litellm error.
Only models actually configured in the environment are added — never
guessed names, and never the built-in PRO_MODEL default (an Anthropic
model) which would be routed through the Google API key.
"""
candidates = self.get_providers()
seen = {(c["model"], c["api_key"]) for c in candidates}
backups = []
pro = os.getenv("PRO_MODEL", "").strip()
if self.fallback_key and pro:
if (pro, self.fallback_key) not in seen:
backups.append({"model": pro, "api_key": self.fallback_key, "name": "gemini-fallback"})
seen.add((pro, self.fallback_key))
return candidates + backups
def build_prompt(self, pipeline_type: str, context: dict) -> str:
template = get_prompt(pipeline_type)
blast = context.get("blast", {})
top = blast.get("top_hit", {})
uniprot = context.get("uniprot", {}) or {}
af = context.get("alphafold", {}) or {}
values = {
"blast_count": blast.get("count", 0),
"top_hit_accession": top.get("accession", "N/A"),
"top_hit_description": top.get("description", "N/A"),
"top_hit_evalue": top.get("evalue", "N/A"),
"top_hit_identity_pct": top.get("identity_pct", "N/A"),
"top_hit_bit_score": top.get("bit_score", "N/A"),
"uniprot_name": uniprot.get("full_name", "N/A"),
"uniprot_organism": uniprot.get("organism", "N/A"),
"uniprot_genes": ", ".join(uniprot.get("gene_names", []) or []) or "N/A",
"uniprot_functions": "; ".join(uniprot.get("functions", []) or []) or "N/A",
"uniprot_locations": "; ".join(uniprot.get("subcellular_locations", []) or []) or "N/A",
"uniprot_keywords": ", ".join(uniprot.get("keywords", []) or []) or "N/A",
"uniprot_go_terms": ", ".join(uniprot.get("go_terms", []) or []) or "N/A",
"uniprot_features": "; ".join(
f"{f.get('type', '')}: {f.get('description', '')}" for f in (uniprot.get("features", []) or [])
) or "N/A",
"alphafold_available": "Yes" if af.get("structure_available") else "No",
"alphafold_confidence": af.get("confidence", "N/A"),
}
# Live API text (BLAST descriptions, UniProt functions…) can contain
# { or } characters, which str.format() would try to interpret as
# placeholders and crash the prompt build. Escape them in every value.
escaped = {k: _format_safe(v) for k, v in values.items()}
try:
return template.format(**escaped)
except Exception as e: # last-resort: never let prompt build break the pipeline
logger.warning("Prompt template %s failed to fill (%s); using fallback prompt", pipeline_type, e)
return (
f"Analyze this protein. BLAST top hit: {values['top_hit_description']} "
f"(E-value {values['top_hit_evalue']}, identity {values['top_hit_identity_pct']}%). "
f"UniProt: {values['uniprot_name']} from {values['uniprot_organism']}. "
f"Functions: {values['uniprot_functions']}."
)
def _format_safe(value) -> str:
"""Escape braces so API-returned text cannot corrupt a str.format() template."""
return str(value).replace("{", "{{").replace("}", "}}")
llm_client = LLMClient()