validate.py

from dotenv import load_dotenv
from langchain_google_genai import ChatGoogleGenerativeAI
from langchain_openai import ChatOpenAI
from prompt import *
from utils import *

import os
import json
import re

load_dotenv()

class Validation():

    def __init__(self, llm):

        if llm.startswith('gpt'):
            self.llm = ChatOpenAI(temperature=0, model_name=llm)
        elif llm.startswith('gemini'):
            self.llm = ChatGoogleGenerativeAI(temperature=0, model=llm)
        else:
            self.llm = ChatOpenAI(temperature=0, model_name=llm, api_key=os.environ['PERPLEXITY_API_KEY'], base_url="https://api.perplexity.ai")

    def validate(self, df, text, api):

        df = df.fillna('')
        df['Genes'] = df['Genes'].str.replace(' ', '').str.upper()
        df['rsID'] = df['rsID'].str.replace(' ', '').str.lower()

        # Check if there are multiple Genes
        sym = [',', '/', '|', '-', '(', ')']
        i = 0
        while i < len(df):
            gene = df.loc[i, 'Genes']
            for s in sym:
                if s in gene:
                    genes = gene.split(s)
                    df.loc[i + 0.1], df.loc[i + 0.9] = df.loc[i], df.loc[i]
                    df = df.sort_index().reset_index(drop=True)
                    df.loc[i + 1, 'Genes'], df.loc[i + 2, 'Genes'] = genes[0], s.join(genes[1:])
                    break
            i += 1

        df.reset_index(drop=True, inplace=True)

        # Check if there are multiple rsIDs
        i = 0
        while i < len(df):
            rsid = df.loc[i, 'rsID']
            if ',' in rsid:
                rsids = rsid.split(',')
                df.loc[i + 0.1], df.loc[i + 0.9] = df.loc[i], df.loc[i]
                df = df.sort_index().reset_index(drop=True)
                df.loc[i + 1, 'rsID'], df.loc[i + 2, 'rsID'] = rsids[0], ','.join(rsids[1:])
            i += 1

        df.reset_index(drop=True, inplace=True)

        # Check if there are SNPs not well captured
        for i in df.index:
            safe = True
            snp = df.loc[i, 'rsID']
            snp = snp.replace('l', '1')
            if re.fullmatch('rs(\d)+|', snp):
                pass
            elif re.fullmatch('ts(\d)+', snp):
                snp = 'r' + snp[1:]
            elif re.fullmatch('s(\d)+', snp):
                snp = 'r' + snp
            elif re.fullmatch('(\d)+', snp):
                snp = 'rs' + snp
            elif re.fullmatch('r(\d)+', snp):
                snp = 'rs' + snp[1:]
                if snp[2] == '5':
                    snp += f',rs{snp[3:]}'
            else:
                safe = False
                df = df.drop(i)

            if safe:
                df.loc[i, 'rsID'] = snp

        df.reset_index(drop=True, inplace=True)
        df_clean = df.copy()

        # WARNING: DEPRECATED
        # Validate genes and SNPs with APIs
        if api:
            dbsnp = {}
            for i in df.index:
                snp = df.loc[i, 'SNPs']
                gene = df.loc[i, 'Genes']

                if snp not in dbsnp:
                    try:
                        res = call(f'https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=snp&retmode=json&id={snp[2:]}').json()['result'][snp[2:]]
                        if 'error' not in res:
                            dbsnp[snp].extend([r['name'] for r in res['genes']])
                    except Exception as e:
                        print("Error at API", e)
                        pass

                    dbsnp[snp] = list(set(dbsnp[snp]))

                if gene not in dbsnp[snp]:
                    for other in permutate(gene):
                        if other in dbsnp[snp]:
                            df.loc[i, 'Genes'] = other
                            print(f'{gene} corrected to {other}')
                            break
                    else:
                        df = df.drop(i)

        # WARNING: DEPRECATED
        # Check with GWAS ground truth
        if False:
            for i in df.index:
                gene = df.loc[i, 'Genes']
                snp = df.loc[i, 'rsID']
                perms = permutate(gene)

                for perm in perms:
                    if perm in ground_truth and snp in ground_truth[perm]:
                        df.loc[i, 'Genes'] = perm
                        if gene != perm:
                            print(f'{gene} corrected to {perm} with {snp}')
                        else:
                            print(f'{gene} and {snp} safe')
                        break
                else:
                    print(f'{gene} and {snp} not found')
                    df = df.drop(i)

        # Check with Text
        for i in df.index:
            gene = df.loc[i, 'Genes']
            snp = df.loc[i, 'rsID']
            perms = permutate(gene)

            for perm in perms:
                if perm in text and snp in text:
                    df.loc[i, 'Genes'] = perm
                    if gene != perm:
                        print(f'{gene} corrected to {perm} with {snp}')
                    else:
                        print(f'{gene} and {snp} safe')
                    break
            else:
                print(f'{gene} and {snp} not found')
                df = df.drop(i)

        # Drop (duplicate) entries with empty values
        genes = []
        snps = []
        for i in df.index:
            gene = df.loc[i, 'Genes']
            snp = df.loc[i, 'rsID']

            if len(gene) == 0 and len(snp) == 0:
                df = df.drop(i)
            elif len(gene) == 0:
                if snp in snps:
                    df = df.drop(i)
            elif len(snp) == 0:
                if gene in genes:
                    df = df.drop(i)
            else:
                genes.append(gene)
                snps.append(snp)

        df.reset_index(drop=True, inplace=True)

        # Validate genes and traits with LLM (for each 20 rows)
        idx = 0
        df_llm = pd.DataFrame()
        while True:
            json_table = df[idx:idx+20].to_json(orient='records')
            str_json_table = json.dumps(json.loads(json_table), indent=2)

            result = self.llm.invoke(input=prompt_validation.format(str_json_table)).content
            result = result[result.find('['):result.rfind(']')+1]
            try:
                result = eval(result)
            except SyntaxError:
                result = []

            df_llm = pd.concat([df_llm, pd.DataFrame(result)])

            idx += 20
            if idx not in df.index:
                break

        df = df_llm.copy()
        df.reset_index(drop=True, inplace=True)
        df.drop_duplicates(['Genes', 'rsID'], ignore_index=True, inplace=True)

        # Evaluate chunk of texts
        df_text = df[df['Source'] == 'Text']
        for i in df_text.index:
            gene = df_text.loc[i, 'Genes']
            snp = df_text.loc[i, 'rsID']

            if len(gene) == 0 or len(snp) == 0:
                continue

            windows = []
            window = 1000
            matches = [m.start() for m in re.finditer(re.escape(gene), text)]        
            for index in matches:
                start = max(0, index - window)
                end = min(len(text), index + len(gene) + window)
                window_text = text[start:end]
                if snp not in window_text:
                    continue

                windows.append(window_text)

            result = self.llm.invoke(input=prompt_validate_text.format(gene, snp, windows)).content
            if "no" in result.lower():
                df = df.drop(i)

        df.reset_index(drop=True, inplace=True)

        return df, df_clean