MarvinSketch Example - Molecular property calculations with Chemical Terms

Select a Chemical Terms expression from the list, enter one, or modify the molecule (delete some atoms or bonds, draw new ones), and watch how the calculated field changes.

Chemical Terms expression:
Result: 

<!--  Important!  -->
<body onUnLoad="document.MSketch=null" >
<script type="text/javascript">
<!--

function evaluateChemicalTerms(expression) {
    document.CTForm.Expression.value = expression;
    if(document.MSketch != null) {
        var result = document.MSketch.evaluateChemicalTerms(expression);
        if (document.MSketch.isChemicalTermsExpressionSyntaxError()) {
            document.CTForm.Result.style.color = '#F00';
       	    document.CTForm.Result.value = "Syntax error.";
        } else {
            document.CTForm.Result.style.color = '#000';
            document.CTForm.Result.value = valueDecorator(result);
       	}
    } else {
        alert("Cannot evaluate expression on molecule:\n"+
              "no JavaScript to Java communication in your browser.\n");
    }
}

function valueDecorator(value) {
	if (value == "") {
		return "This function is not available without license.";
	}
	return value;
}

function setResultMessage(message) {
    document.CTForm.Result.style.color = '#000';
    document.CTForm.Result.value = message;
}

function propertyChange(prop) {
    if (prop.indexOf('mol=') !=-1) {
        evaluateChemicalTerms(document.CTForm.Expression.value);
    }
}

msketch_name = "MSketch";
msketch_mayscript = true;
msketch_begin("../../..", 540, 480);
msketch_param("mol", "../../../mols-2d/psilocybin.csmol");
msketch_param("listenpropertychange","true");
msketch_end();

    
//-->
</script>
<p>
<form NAME="CTForm">
<table BORDER=0>
    <tr>
        <td><a href="../../../help/chemicalterms/ChemicalTerms.html">Chemical Terms</a> expression:</td>
        <td ALIGN="right">
            <select NAME="ExpressionSelector" onChange="setResultMessage('Calculating...')" onClick="evaluateChemicalTerms(this.value)">
                <option VALUE=""> --- Select expression --- </option>
                <option VALUE="mass()">Molecular weight</option>
                <option VALUE="atomCount()">Atom count</option>
                <option VALUE="bondCount()">Bond count</option>
                <option VALUE="rotatableBondCount()">Rotatable bond count</option>
                <option VALUE="ringCount()">Ring count</option>
                <option VALUE="pKa('acidic', '1')">Strongest acidic pKa</option>
                <option VALUE="pKa('basic', '1')">Strongest basic pKa</option>
                <option VALUE="logP()">logP</option>
                <option VALUE="topologicalPolarSurfaceArea()">Polar surface area</option>
                <option VALUE="acceptorCount()">H bond acceptor count</option>
                <option VALUE="donorCount()">H bond donor count</option>
                <option VALUE="mostStableTautomer()">Most stable tautomer</option>
                <option VALUE="tautomers()">Tautomers</option>
                <option VALUE="name()">IUPAC name</option>
                <option VALUE="molString('smiles')">SMILES</option>
                <option VALUE=
                    "(mass() <= 500) &&
                    (logP() <= 5) &&
                    (donorCount() <= 5) &&
                    (acceptorCount() <= 10)">Lipinski rule of 5</option>
                                    <option VALUE=
                    "(mass() <= 300) &&
                    (logP() <= 3) &&
                    (donorCount() <= 3) &&
                    (acceptorCount() <= 3) &&
                    (rotatableBondCount() <= 3) &&
                    (topologicalPolarSurfaceArea() <= 60)">Rule of 3</option>
            </select>
        </td>
    </tr>
    <tr>
        <td COLSPAN=2><textarea NAME="Expression" ROWS=5 COLS=75 onKeyDown="setResultMessage('Calculating...')" onFocus="editing=true"
            onBlur="editing=false" onKeyUp="if (editing) { evaluateChemicalTerms(document.CTForm.Expression.value) }"></textarea></td>
    </tr>
</table>
<table>
    <tr>
        <td>Result:</td>
    </tr>
    <tr>
        <td><textarea NAME="Result" ROWS=5 COLS=75></textarea></td>
    </tr>
</table>
</form>
</body>

 

In the next example more than one property calculation is performed each time the molecule is altered.