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Load a more meaningful molecule example
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jbarnoud committed Apr 8, 2018
1 parent e2952a3 commit affc9ae
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29 changes: 29 additions & 0 deletions data/benzene_atb.pdb
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HEADER UNCLASSIFIED 22-Mar-18
TITLE ALL ATOM STRUCTURE FOR MOLECULE UNK
AUTHOR GROMOS AUTOMATIC TOPOLOGY BUILDER REVISION 2018-03-21 09:35:17
AUTHOR 2 http://compbio.biosci.uq.edu.au/atb
HETATM 1 H1 GGZZ 0 -2.370 0.749 0.000 1.00 0.00 H
HETATM 2 C2 GGZZ 0 -1.333 0.421 -0.000 1.00 0.00 C
HETATM 3 C11 GGZZ 0 -0.302 1.365 -0.002 1.00 0.00 C
HETATM 4 H12 GGZZ 0 -0.536 2.427 0.001 1.00 0.00 H
HETATM 5 C3 GGZZ 0 -1.031 -0.944 0.002 1.00 0.00 C
HETATM 6 H4 GGZZ 0 -1.834 -1.678 -0.001 1.00 0.00 H
HETATM 7 C5 GGZZ 0 0.302 -1.365 0.002 1.00 0.00 C
HETATM 8 H6 GGZZ 0 0.536 -2.427 -0.001 1.00 0.00 H
HETATM 9 C7 GGZZ 0 1.333 -0.421 0.000 1.00 0.00 C
HETATM 10 H8 GGZZ 0 2.370 -0.749 -0.000 1.00 0.00 H
HETATM 11 C9 GGZZ 0 1.031 0.944 -0.002 1.00 0.00 C
HETATM 12 H10 GGZZ 0 1.834 1.678 0.001 1.00 0.00 H
CONECT 1 2
CONECT 2 1 3 5
CONECT 3 2 4 11
CONECT 4 3
CONECT 5 2 6 7
CONECT 6 5
CONECT 7 5 8 9
CONECT 8 7
CONECT 9 7 10 11
CONECT 10 9
CONECT 11 3 9 12
CONECT 12 11
END
3 changes: 2 additions & 1 deletion scripts/main.js
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Expand Up @@ -11,7 +11,8 @@ function main() {
var beads = [];

// Load PDB entry 1CRN
stage.loadFile( "rcsb://1crn", { defaultRepresentation: true } );
//stage.loadFile( "rcsb://1crn", { defaultRepresentation: true } );
stage.loadFile("data/benzene_atb.pdb", { defaultRepresentation: true } );
stage.signals.clicked.add(function (pickingProxy) {
beads.push(pickingProxy.atom); console.log(beads.length)
});
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