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Revert "Fixes #771, commented out test case that fails due to PDB data error."
This reverts commit a75c18d.
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  • biojava-structure/src/test/java/org/biojava/nbio/structure

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biojava-structure/src/test/java/org/biojava/nbio/structure/TestBond.java

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@@ -193,30 +193,7 @@ public void testHeavyAtomBondMissing() throws IOException, StructureException {
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*/
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@Test
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public void testHydrogenToProteinBondMissing() throws IOException, StructureException {
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// assertEquals(0, countAtomsWithoutBonds("4txr"));
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// This test has been commented out because of a data error in 4txr.cif:
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// On 2018-03-29 the hydrogen names for EDO were modified, however, the PDB structures were not updated
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// (see snippets below). Note, the same issue may affect other ligands where atom names were updated.
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// PWR filed a ticket with RCSB PDB on 2018-05-16.
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// TODO: uncomment test after data issue has been fixed.
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// edo.cif
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// _chem_comp.pdbx_modified_date 2018-03-29
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// ...
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// EDO H1 H1 H 0 1 N N N 40.269 18.578 -36.179 -0.626 0.552 -1.391 H1 EDO 5
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// EDO H2 H2 H 0 1 N N N 38.845 17.541 -35.829 -1.224 1.508 -0.013 H2 EDO 6
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// EDO H3 H3 H 0 1 N N N 40.451 16.981 -38.299 1.224 1.508 0.014 H3 EDO 7
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// EDO H4 H4 H 0 1 N N N 38.587 16.690 -39.453 2.328 -0.604 0.176 H4 EDO 8
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// EDO H5 H5 H 0 1 N N N 40.908 16.123 -36.247 -2.328 -0.604 -0.177 H5 EDO 9
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// EDO H6 H6 H 0 1 N N N 39.425 18.451 -38.410 0.626 0.551 1.391 H6 EDO 10
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//
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// 4txr.cif
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// HETATM 4078 H H11 . EDO E 5 . ? -2.936 -17.609 18.748 1.00 14.13 ? 202 EDO A H11 1
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// HETATM 4079 H H12 . EDO E 5 . ? -1.441 -18.486 18.410 1.00 14.13 ? 202 EDO A H12 1
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// HETATM 4080 H HO1 . EDO E 5 . ? -3.099 -19.869 19.278 1.00 16.64 ? 202 EDO A HO1 1
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// HETATM 4081 H H21 . EDO E 5 . ? -2.090 -18.733 16.039 1.00 15.08 ? 202 EDO A H21 1
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// HETATM 4082 H H22 . EDO E 5 . ? -2.056 -17.033 16.508 1.00 15.08 ? 202 EDO A H22 1
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// HETATM 4083 H HO2 . EDO E 5 . ? -3.968 -17.575 15.297 1.00 15.81 ? 202 EDO A HO2 1
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assertEquals(0, countAtomsWithoutBonds("4txr"));
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assertEquals(0, countAtomsWithoutBonds("3nvd"));
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}
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