User 870ab5b546
10-10-2006 21:46:30
Hi,
In the MRV file below, atom5, which represents a shortcut group, is assigned map number 9. When I do a getAtomMap() on this atom, it returns 0. How can I get the atom map number of this atom?
-- Bob
In the MRV file below, atom5, which represents a shortcut group, is assigned map number 9. When I do a getAtomMap() on this atom, it returns 0. How can I get the atom map number of this atom?
-- Bob
| Code: |
| <?xml version="1.0" ?> <MDocument> <MChemicalStruct> <molecule molID="m1"> <atomArray> <atom id="a1" elementType="C" mrvMap="3" x2="-7.603749990463257" y2="1.2993749976158142" /> <atom id="a2" elementType="C" mrvMap="6" x2="-7.603749990463257" y2="-0.24062500238418583" /> <atom id="a3" elementType="C" mrvMap="2" x2="-6.063749990463257" y2="1.2993749976158142" /> <atom id="a4" elementType="C" mrvMap="8" x2="-6.063749990463257" y2="-0.24062500238418583" /> <atom id="a5" elementType="R" sgroupRef="sg1" mrvMap="9" x2="-6.063749990463257" y2="-1.7806250023841859" /> <atom id="a6" elementType="C" mrvMap="10" x2="-4.523749990463257" y2="-0.24062500238418583" /> <atom id="a7" elementType="C" mrvMap="11" x2="-3.7537499904632563" y2="1.0930541194438497" /> <atom id="a8" elementType="C" mrvMap="12" x2="-2.2137499904632563" y2="1.0930541194438497" /> <atom id="a9" elementType="O" mrvMap="1" x2="-4.974805547435974" y2="2.388319440643097" /> <atom id="a10" elementType="C" mrvMap="7" x2="-8.69269443349054" y2="-1.329569445411469" /> <atom id="a11" elementType="C" mrvMap="4" x2="-8.69269443349054" y2="2.388319440643097" /> <atom id="a12" elementType="C" mrvMap="5" x2="-10.180220205975704" y2="1.9897381111852148" /> <atom id="a13" elementType="C" mrvMap="3" x2="7.328211378423353" y2="0.5907110768238495" /> <atom id="a14" elementType="C" mrvMap="11" x2="7.328211378423353" y2="-0.9492889231761505" /> <atom id="a15" elementType="C" mrvMap="2" x2="8.868211378423354" y2="0.5907110768238495" /> <atom id="a16" elementType="C" mrvMap="12" x2="8.868211378423354" y2="-0.9492889231761505" /> <atom id="a17" elementType="O" mrvMap="1" x2="9.957155821450636" y2="1.6796555198511323" /> <atom id="a18" elementType="C" mrvMap="6" x2="5.863594155622488" y2="1.0665444063541771" /> <atom id="a19" elementType="C" mrvMap="8" x2="4.958433799630974" y2="-0.1793627851899291" /> <atom id="a20" elementType="C" mrvMap="10" x2="5.863577522556619" y2="-1.425179418930957" /> <atom id="a21" elementType="C" mrvMap="7" x2="5.38766852205603" y2="2.5311586188054855" /> <atom id="a22" elementType="C" mrvMap="4" x2="7.328211378423353" y2="2.1307110768238493" /> <atom id="a23" elementType="H" x2="7.328211378423353" y2="-2.489288923176151" /> <atom id="a24" elementType="C" mrvMap="5" x2="8.661890500251388" y2="2.9007110768238493" /> <atom id="a25" elementType="R" sgroupRef="sg2" x2="3.4184337996309746" y2="-0.17936278518992926" /> </atomArray> <bondArray> <bond atomRefs2="a1 a2" order="2" /> <bond atomRefs2="a1 a3" order="1" /> <bond atomRefs2="a3 a4" order="1" /> <bond atomRefs2="a2 a4" order="1" /> <bond atomRefs2="a4 a6" order="1" /> <bond atomRefs2="a6 a7" order="1" /> <bond atomRefs2="a7 a8" order="2" /> <bond atomRefs2="a3 a9" order="2" /> <bond atomRefs2="a2 a10" order="1" /> <bond atomRefs2="a1 a11" order="1" /> <bond atomRefs2="a11 a12" order="2" /> <bond atomRefs2="a13 a15" order="1" /> <bond atomRefs2="a15 a16" order="1" /> <bond atomRefs2="a14 a16" order="1" /> <bond atomRefs2="a15 a17" order="2" /> <bond atomRefs2="a20 a14" order="1" /> <bond atomRefs2="a13 a14" order="1" /> <bond atomRefs2="a18 a13" order="1" /> <bond atomRefs2="a18 a19" order="2" /> <bond atomRefs2="a19 a20" order="1" /> <bond atomRefs2="a18 a21" order="1" /> <bond atomRefs2="a13 a22" order="1"> <bondStereo>W</bondStereo> </bond> <bond atomRefs2="a14 a23" order="1"> <bondStereo>W</bondStereo> </bond> <bond atomRefs2="a22 a24" order="2" /> <bond atomRefs2="a19 a25" order="1" /> <bond atomRefs2="a4 a5" order="1" /> </bondArray> <molecule id="sg1" role="SuperatomSgroup" title="OTMS" leftName="TMSO" molID="m2"> <atomArray atomID="a26 a27 a28 a29 a30" elementType="O Si C C C" attachmentPoint="1 0 0 0 0" x2="-6.912069328586365 -5.823124885559082 -6.912069328586365 -4.734180442531799 -4.734180442531799" y2="-0.6435555140573728 -1.7324999570846558 -2.8214444001119388 -0.6435555140573719 -2.8214444001119388" /> <bondArray> <bond atomRefs2="a27 a26" order="1" /> <bond atomRefs2="a30 a27" order="1" /> <bond atomRefs2="a27 a28" order="1" /> <bond atomRefs2="a27 a29" order="1" /> </bondArray> </molecule> <molecule id="sg2" role="SuperatomSgroup" title="OTMS" leftName="TMSO" molID="m3"> <atomArray atomID="a31 a32 a33 a34 a35" elementType="O Si C C C" attachmentPoint="1 0 0 0 0" x2="3.819805852611755 4.908750295639038 3.819805852611755 5.997694738666321 5.997694738666321" y2="1.040819384614732 -0.04812505841255188 -1.1370695014398349 1.040819384614732 -1.1370695014398349" /> <bondArray> <bond atomRefs2="a32 a31" order="1" /> <bond atomRefs2="a35 a32" order="1" /> <bond atomRefs2="a32 a33" order="1" /> <bond atomRefs2="a32 a34" order="1" /> </bondArray> </molecule> </molecule> </MChemicalStruct> <MPolyline id="o2" headLength="0.8" headWidth="0.5"> <MPoint x="-0.4812500476837158" y="0.28874996304512024" /> <MPoint x="1.4437496662139893" y="0.28874996304512024" /> </MPolyline> </MDocument> |