コード例 #1
0
             
             <?php 
if (!empty($_GET["chemical"])) {
    $query = $_GET["chemical"];
    $queryFormat = $_GET["format"];
}
if (!empty($_FILES["datafile"])) {
    $queryMol = $_FILES["datafile"];
    $queryFormat = $_POST["format"];
}
if ($queryFormat == "SMILES") {
    echo "<b>Query:</b> {$query}<br/>";
}
if ($queryFormat == "SMARTS") {
    echo "<b>Query:</b> {$query}<br/>";
    $query = convertSMARTS($query);
}
if ($queryFormat == "MOL") {
    $molecule = file_get_contents($queryMol["tmp_name"]);
    $query = convertMOL($molecule);
    echo "<b>Query (MolFile):</b> " . $queryMol["name"] . "<br/>";
}
?>
		
             </p>
             
    			
    	     <h3>Results</h3>    			
             <p>
             <?php 
$db = pg_connect("user={$db_user} dbname={$db_name} host={$db_host} port={$db_port}");
コード例 #2
0
function substructure($molTest, $type, $flag)
{
    $info = array();
    $total = array();
    if ($type == "subs") {
        $searchSymbol = "@>";
        $molType = "qmol";
    } elseif ($type == "exact") {
        $searchSymbol = "@=";
        if ($flag == "smiles") {
            $molType = "mol";
        } elseif ($flag == "smarts") {
            $molType = "mol";
            $molTest = convertSMARTS($molTest);
        }
    }
    global $db_user, $db_name, $db_host, $db_port;
    $db = pg_connect("user={$db_user} dbname={$db_name} host={$db_host} port={$db_port}");
    if (!$db) {
        die("Error in connection: " . pg_last_error());
    }
    $sql = "SELECT DISTINCT mr.molregno,mr.m,md.chembl_id FROM mols_rdkit mr, molecule_dictionary md WHERE mr.m {$searchSymbol} '{$molTest}'::{$molType} AND mr.molregno=md.molregno";
    $result = pg_query($db, $sql);
    if (!$result) {
        die("Error in SQL query: " . pg_last_error());
    }
    while ($row = pg_fetch_array($result)) {
        if (empty($row[molregno])) {
            //echo '<center><b>No Results, please search again</b></center>';
            $info = array("Molregno" => "NO", "ChEMBL_ID" => "NO", "SMILES" => "NO");
        } else {
            $info = array("Molregno" => "{$row['molregno']}", "ChEMBL_ID" => "{$row['chembl_id']}", "SMILES" => "{$row['m']}");
            //echo "<b>Molecule:</b> " . $row[m] . "<br/>";
        }
        array_push($total, $info);
    }
    return $total;
}