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@ -1,5 +1,6 @@ |
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#!/usr/bin/env python3 |
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#!/usr/bin/env python3 |
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from datetime import date |
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from flask import Flask, render_template, session, request, abort, redirect, url_for, jsonify |
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from flask import Flask, render_template, session, request, abort, redirect, url_for, jsonify |
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from flask_sqlalchemy import SQLAlchemy |
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from flask_sqlalchemy import SQLAlchemy |
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from sqlalchemy import inspect, and_ |
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from sqlalchemy import inspect, and_ |
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@ -69,7 +70,7 @@ class Chemical(db.Model): |
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name = db.Column(db.String, nullable=False) |
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name = db.Column(db.String, nullable=False) |
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formula = db.Column(db.String, nullable=False) |
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formula = db.Column(db.String, nullable=False) |
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mass = db.Column(db.Float, nullable=False) |
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mass = db.Column(db.Float, nullable=False) |
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pubchem_cid = db.Column(db.Integer) |
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pubchem_cid = db.Column(db.Integer) |
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pubmed_refcount = db.Column(db.Integer) |
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pubmed_refcount = db.Column(db.Integer) |
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standard_class = db.Column(db.String) |
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standard_class = db.Column(db.String) |
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@ -86,6 +87,7 @@ class Chemical(db.Model): |
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msms_detected = db.Column(db.Boolean) |
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msms_detected = db.Column(db.Boolean) |
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msms_purity = db.Column(db.Float) |
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msms_purity = db.Column(db.Float) |
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# serialized into datetime.date |
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createdAt = db.Column(db.Date) |
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createdAt = db.Column(db.Date) |
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@ -123,13 +125,15 @@ def admin_create(): |
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if request.method == "GET": |
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if request.method == "GET": |
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return render_template("register.html") |
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return render_template("register.html") |
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else: |
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else: |
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username, pw = request.form.get('username'), request.form.get('password') |
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username, pw = request.form.get( |
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'username'), request.form.get('password') |
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if username is None or pw is None: |
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if username is None or pw is None: |
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return render_template("register.html", fail="Invalid Input.") |
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return render_template("register.html", fail="Invalid Input.") |
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elif db.session.execute(db.select(Admin).filter_by(username=username)).fetchone(): |
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elif db.session.execute(db.select(Admin).filter_by(username=username)).fetchone(): |
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return render_template("register.html", fail="Username already exists.") |
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return render_template("register.html", fail="Username already exists.") |
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else: |
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else: |
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db.session.add(Admin(username=username, password=Admin.generate_password(pw))) |
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db.session.add( |
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Admin(username=username, password=Admin.generate_password(pw))) |
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db.session.commit() |
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db.session.commit() |
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return render_template("register.html", success=True) |
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return render_template("register.html", success=True) |
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@ -137,7 +141,8 @@ def admin_create(): |
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@app.route('/admin/login', methods=['GET', 'POST']) |
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@app.route('/admin/login', methods=['GET', 'POST']) |
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def admin_login(): |
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def admin_login(): |
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if request.method == "POST": |
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if request.method == "POST": |
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username, pw = request.form.get('username', ''), request.form.get('password', '') |
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username, pw = request.form.get( |
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'username', ''), request.form.get('password', '') |
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if Admin.authenticate(username, pw): |
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if Admin.authenticate(username, pw): |
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return render_template("login.html", success=True) |
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return render_template("login.html", success=True) |
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else: |
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else: |
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@ -184,7 +189,7 @@ def chemical_create(): |
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def chemical_update(id: int): |
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def chemical_update(id: int): |
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if not session.get('admin'): |
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if not session.get('admin'): |
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abort(403) |
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abort(403) |
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current_chemical:Chemical = Chemical.query.filter_by(id=id).one_or_404() |
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current_chemical: Chemical = Chemical.query.filter_by(id=id).one_or_404() |
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dct = object_as_dict(current_chemical) |
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dct = object_as_dict(current_chemical) |
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if request.method == "POST": |
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if request.method == "POST": |
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form = ChemicalForm(**request.form) |
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form = ChemicalForm(**request.form) |
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@ -206,7 +211,7 @@ def chemical_update(id: int): |
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def chemical_delete(id: int): |
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def chemical_delete(id: int): |
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if not session.get('admin'): |
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if not session.get('admin'): |
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abort(403) |
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abort(403) |
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current_chemical:Chemical = Chemical.query.filter_by(id=id).one_or_404() |
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current_chemical: Chemical = Chemical.query.filter_by(id=id).one_or_404() |
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db.session.delete(current_chemical) |
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db.session.delete(current_chemical) |
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db.session.commit() |
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db.session.commit() |
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return render_template("delete_chemical.html", id=id) |
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return render_template("delete_chemical.html", id=id) |
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@ -214,7 +219,7 @@ def chemical_delete(id: int): |
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@app.route("/chemical/<int:id>/view") |
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@app.route("/chemical/<int:id>/view") |
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def chemical_view(id: int): |
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def chemical_view(id: int): |
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current_chemical:Chemical = Chemical.query.filter_by(id=id).one_or_404() |
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current_chemical: Chemical = Chemical.query.filter_by(id=id).one_or_404() |
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dct = object_as_dict(current_chemical) |
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dct = object_as_dict(current_chemical) |
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return render_template("view_chemical.html", id=id, chemical=dct) |
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return render_template("view_chemical.html", id=id, chemical=dct) |
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@ -223,40 +228,42 @@ def chemical_view(id: int): |
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def chemical_all(): |
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def chemical_all(): |
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if not session.get('admin'): |
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if not session.get('admin'): |
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abort(403) |
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abort(403) |
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result = Chemical.query.all() |
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result: list[Chemical] = Chemical.query.all() |
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data = [] |
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data = [] |
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for x in result: |
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for x in result: |
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data.append({"url": url_for("chemical_view", id=x.id), "name": x.name, "mz": x.final_mz, "rt": x.final_rt}) |
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data.append({c.name: getattr(x, c.name) for c in x.__table__.columns}) |
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return jsonify(data) |
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return jsonify(data) |
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@app.route("/chemical/search") |
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@app.route("/chemical/search", methods=["POST"]) |
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def search_api(): |
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def search_api(): |
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mz_min, mz_max = request.args.get('mz_min'), request.args.get('mz_max') |
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rt_min, rt_max = request.args.get('rt_min'), request.args.get('rt_max') |
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if (mz_min is None and mz_max is None) or (rt_min is None and rt_max is None): |
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return jsonify({"error": "invalid data"}), 400 |
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query = request.json |
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if query is None: |
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return jsonify([]) |
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for field in query: |
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query[field] = float(query[field]) |
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mz_min, mz_max = query.get('mz_min'), query.get('mz_max') |
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rt_min, rt_max = query.get('rt_min'), query.get('rt_max') |
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year_max, month_max, day_max = int(query.get( |
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'year_max')), int(query.get('month_max')), int(query.get('day_max')) |
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try: |
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try: |
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if mz_min is not None and mz_max is None: |
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mz_max = float(mz_min) + 3 |
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elif mz_max is not None and mz_min is None: |
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mz_min = float(mz_max) - 3 |
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if rt_min is not None and rt_max is None: |
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rt_max = float(rt_min) + 3 |
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elif rt_max is not None and rt_min is None: |
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rt_min = float(rt_max) - 3 |
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mz_min, mz_max = float(mz_min), float(mz_max) |
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rt_min, rt_max = float(rt_min), float(rt_max) |
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except ValueError: |
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return jsonify({"error": "invalid data"}), 400 |
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mz_filter = and_(mz_max > Chemical.final_mz, Chemical.final_mz > mz_min) |
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rt_filter = and_(rt_max > Chemical.final_rt, Chemical.final_rt > rt_min) |
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mz_filter = and_(mz_max > Chemical.final_mz, |
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Chemical.final_mz > mz_min) |
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rt_filter = and_(rt_max > Chemical.final_rt, |
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Chemical.final_rt > rt_min) |
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date_filter = date(year_max, month_max, day_max) >= Chemical.createdAt |
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except ValueError as e: |
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return jsonify({"error": str(e)}), 400 |
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result = Chemical.query.filter( |
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result = Chemical.query.filter( |
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and_(mz_filter, rt_filter) |
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).limit(10).all() |
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and_(mz_filter, rt_filter, date_filter) |
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).limit(20).all() |
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data = [] |
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data = [] |
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for x in result: |
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for x in result: |
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data.append({"url": url_for("chemical_view", id=x.id), "name": x.name, "mz": x.final_mz, "rt": x.final_rt}) |
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data.append({"url": url_for("chemical_view", id=x.id), |
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"name": x.name, "mz": x.final_mz, "rt": x.final_rt}) |
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return jsonify(data) |
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return jsonify(data) |
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