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diff test-data/water.pdb @ 0:0b8a0ce446f5 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/water.pdb	Mon Oct 08 05:31:29 2018 -0400
@@ -0,0 +1,10 @@
+HEADER    water
+COMPND
+SOURCE
+HETATM    1  H   HOH     1       9.626   6.787  12.673
+HETATM    2  H   HOH     1       9.626   8.420  12.673
+HETATM    3  O   HOH     1      10.203   7.604  12.673
+CONECT    1    3
+CONECT    2    3
+CONECT    3    1    2
+END