/
getcompounddata.php
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/
getcompounddata.php
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<?php
/********************************************************************************
* This file is part of eLabChem (http://github.com/martinp23/elabchem) *
* Copyright (c) 2013 Martin Peeks (martinp23@googlemail.com) *
* *
* eLabChem is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Affero General Public License as *
* published by the Free Software Foundation, either version 3 of *
* the License, or (at your option) any later version. *
* *
* eLabChem is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied *
* warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR *
* PURPOSE. See the GNU Affero General Public License for more details. *
* *
* You should have received a copy of the GNU Affero General Public *
* License along with eLabChem. If not, see <http://www.gnu.org/licenses/>. *
* *
* eLabChem is a fork of elabFTW. *
* *
********************************************************************************/
require_once('inc/connect.php');
require_once('inc/functions.php');
$reactants = $_REQUEST['reactants'];
$products = $_REQUEST['products'];
$reactant_results = array();
$product_results = array();
foreach ($reactants as $molecule) {
$inchi = getInChI($molecule,$bdd);
$compoundId = findInChI($inchi, $bdd);
if ($compoundId) {
$sql = "SELECT c.id, c.name as cpd_name, c.iupac_name, c.cas_number, cp.mwt, cp.formula, cp.density
FROM compounds c INNER JOIN compound_properties cp
ON c.id = cp.compound_id
WHERE c.id= :cid ;";
$req = $bdd->prepare($sql, array(PDO::ATTR_EMULATE_PREPARES => false));
$req->execute( array('cid' => $compoundId));
$result = $req->fetch(PDO::FETCH_ASSOC);
$result['inchi'] = $inchi;
$result['mwt_units'] = 'g/mol';
$result = array_filter($result);
$reactant_results[] = $result;
} else {
$moleculeJson = json_encode($molecule);
$sql = "SELECT MOLWEIGHT(:molecule), MOLFORMULA(:molecule);";
$req = $bdd->prepare($sql);
$req->execute(array('molecule' => $molecule));
$data = $req->fetch();
$result = array();
$result['mwt'] = $data[0];
$result['formula'] = $data[1];
$result['inchi'] = $inchi;
$result['cpd_name'] = null;
$result['density'] = null;
$result['cas_number'] = null;
$result['mwt_units'] = 'g/mol';
$reactant_results[] = $result;
};
};
foreach ($products as $molecule) {
$inchi = getInChI($molecule,$bdd);
$compoundId = findInChI($inchi, $bdd);
if ($compoundId) {
$sql = "SELECT c.id, c.name, c.iupac_name, c.cas_number, cp.mwt, cp.formula, cp.density
FROM compounds c INNER JOIN compound_properties cp
ON c.id = cp.compound_id
WHERE c.id= :cid;";
$req = $bdd->prepare($sql, array(PDO::ATTR_EMULATE_PREPARES => false));
$req->execute( array('cid' => $compoundId));
$result = $req->fetch(PDO::FETCH_ASSOC);
$result['inchi'] = $inchi;
$result['mwt_units'] = 'g/mol';
$product_results[] = $result;
} else {
$moleculeJson = json_encode($molecule);
$sql = "SELECT MOLWEIGHT(:molecule), MOLFORMULA(:molecule);";
$req = $bdd->prepare($sql);
$req->execute( array('molecule' => $molecule));
$data = $req->fetch();
$result = array();
$result['mwt'] = $data[0];
$result['formula'] = $data[1];
$result['inchi'] = $inchi;
$result['mwt_units'] = 'g/mol';
$product_results[] = $result;
};
};
echo json_encode(array("reactants" => $reactant_results, "products"=>$product_results));
?>