Gecko [ www.utparral.edu.mx ]

Name	Size	Permission
1hca.pdb	174.18 KB	-rw-r--r--
his.pdb	1.02 KB	-rw-r--r--
his.xyz	513 B	-rw-r--r--
lys.pdb	648 B	-rw-r--r--
lys.xyz	418 B	-rw-r--r--
pdb2xyz.php	550 B	-rw-r--r--
Science_Chemistry_PDBFileTest.php	123.46 KB	-rw-r--r--
Science_ChemistryTest.php	6.26 KB	-rw-r--r--
small.pdb	61.46 KB	-rw-r--r--
water.cml	2.23 KB	-rw-r--r--
xyz2cml.php	3.08 KB	-rw-r--r--

Code Editor : water.cml

<?xml version="1.0"?>
<!DOCTYPE list SYSTEM "cml.dtd" >

<list title="molecules" convention="PDB">
    <list title="model">
        <list title="header">
            <string title="classification">Water</string>
        </list>
        <list title="compounds">
            <string title="compound">Water</string>
        </list>
        <list title="authors">
            <string title="author">Jesus M. Castagnetto</string>
        </list>
        <list title="sequence" id="1">
            <list title="WAT" id="1">
                <string builtin="residueType">HOH</string>
                <atom title="atom" id="1">
                    <string title="name">H</string>
                    <coordinate3 builtin="xyz3">-1.125 0.651 0.000</coordinate3>
                    <float builtin="occupancy">1.00</float>
                    <float title="tempFactor">0.00</float>
                    <string builtin="elementType"></string>
                    <string builtin="formalCharge"></string>
                </atom>
                <atom title="atom" id="2">
                    <string title="name">O</string>
                    <coordinate3 builtin="xyz3">-0.370 -0.651 0.000</coordinate3>
                    <float builtin="occupancy">1.00</float>
                    <float title="tempFactor">0.00</float>
                    <string builtin="elementType"></string>
                    <string builtin="formalCharge"></string>
                </atom>
                <atom title="atom" id="3">
                    <string title="name">H</string>
                    <coordinate3 builtin="xyz3">1.130 -0.651 0.000</coordinate3>
                    <float builtin="occupancy">1.00</float>
                    <float title="tempFactor">0.00</float>
                    <string builtin="elementType"></string>
                    <string builtin="formalCharge"></string>
                </atom>
            </list>
        </list>
        <list title="connections">
            <list title="connect" id="1">2</list>
            <list title="connect" id="2">1 3</list>
            <list title="connect" id="3">2</list>
        </list>
    </list>
</list>

${this.title}

Code Editor : water.cml