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[Cdk-devel] [ cdk-Bugs-642365 ] MDLReader fails on certain files
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From: <no...@so...> - 2002-11-22 16:24:29
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Bugs item #642365, was opened at 2002-11-22 08:24 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=642365&group_id=20024 Category: org.openscience.cdk.io Group: None Status: Open Resolution: None Priority: 5 Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: MDLReader fails on certain files Initial Comment: In reading the NCI diversity set (as SDF, converted to MOL), certain files return a null molecule from MDLReader. In org.openscience.cdk.applications.Viewer no molecule is displayed. The molecules all appear to contain Pt or Hg but I haven't found the cause. I enclose a typical MOL file - there are ca 10 others I can send. ---------------------------------8<----------------- 20410 8 49915 33D 20410 50 53 1 1 V2000 0.0021 -0.0041 0.0020 Hg 0 0 0 0 0 0 0 0 0 -0.0264 2.0957 0.0136 C 0 0 0 0 0 0 0 0 0 0.0297 -2.0438 -0.0092 N 0 0 0 0 0 0 0 0 0 1.4090 2.6253 0.0027 C 0 0 1 0 0 0 0 0 0 -1.0583 -2.8742 -0.0033 C 0 0 0 0 0 0 0 0 0 1.1256 -2.8340 -0.0298 C 0 0 0 0 0 0 0 0 0 1.3882 4.1551 0.0111 C 0 0 0 0 0 0 0 0 0 2.1001 2.1519 1.1604 O 0 0 0 0 0 0 0 0 0 -0.5575 -4.1807 -0.0156 C 0 0 0 0 0 0 0 0 0 -2.4506 -2.6291 0.0118 C 0 0 0 0 0 0 0 0 0 0.7634 -4.0958 -0.0316 N 0 0 0 0 0 0 0 0 0 2.7626 4.6622 0.0007 N 0 0 0 0 0 0 0 0 0 1.3868 2.6433 2.2970 C 0 0 0 0 0 0 0 0 0 -1.4205 -5.2676 -0.0134 N 0 0 0 0 0 0 0 0 0 -2.9031 -1.4984 0.0222 O 0 0 0 0 0 0 0 0 0 -3.2712 -3.7426 0.0134 N 0 0 0 0 0 0 0 0 0 3.9098 3.9326 -0.0146 C 0 0 0 0 0 0 0 0 0 3.2529 6.2616 -0.0022 S 0 0 0 0 0 0 0 0 0 -0.9122 -6.6416 -0.0257 C 0 0 0 0 0 0 0 0 0 -2.7650 -5.0077 0.0012 C 0 0 0 0 0 0 0 0 0 -4.7243 -3.5567 0.0287 C 0 0 0 0 0 0 0 0 0 3.8817 2.7174 -0.0211 O 0 0 0 0 0 0 0 0 0 5.1848 4.6630 -0.0236 C 0 0 0 0 0 0 0 0 0 2.8070 6.9314 -1.1734 O 0 0 0 0 0 0 0 0 0 2.8258 6.9299 1.1769 O 0 0 0 0 0 0 0 0 0 5.0125 6.0532 -0.0171 C 0 0 0 0 0 0 0 0 0 -3.5395 -5.9451 0.0034 O 0 0 0 0 0 0 0 0 0 6.5025 4.1741 -0.0389 C 0 0 0 0 0 0 0 0 0 6.0727 6.9151 -0.0257 C 0 0 0 0 0 0 0 0 0 7.5678 5.0456 -0.0446 C 0 0 0 0 0 0 0 0 0 7.3666 6.4143 -0.0373 C 0 0 0 0 0 0 0 0 0 -0.5536 2.4568 -0.8695 H 0 0 0 0 0 0 0 0 0 -0.5366 2.4472 0.9104 H 0 0 0 0 0 0 0 0 0 1.9192 2.2738 -0.8941 H 0 0 0 0 0 0 0 0 0 2.1460 -2.4806 -0.0433 H 0 0 0 0 0 0 0 0 0 0.8610 4.5162 -0.8719 H 0 0 0 0 0 0 0 0 0 0.8780 4.5066 0.9079 H 0 0 0 0 0 0 0 0 0 1.8795 2.3059 3.2089 H 0 0 0 0 0 0 0 0 0 1.3723 3.7329 2.2736 H 0 0 0 0 0 0 0 0 0 0.3645 2.2657 2.2754 H 0 0 0 0 0 0 0 0 0 0.1776 -6.6257 -0.0359 H 0 0 0 0 0 0 0 0 0 -1.2597 -7.1655 0.8647 H 0 0 0 0 0 0 0 0 0 -1.2765 -7.1557 -0.9151 H 0 0 0 0 0 0 0 0 0 -4.9543 -2.4913 0.0371 H 0 0 0 0 0 0 0 0 0 -5.1586 -4.0153 -0.8597 H 0 0 0 0 0 0 0 0 0 -5.1412 -4.0254 0.9202 H 0 0 0 0 0 0 0 0 0 6.6801 3.1088 -0.0459 H 0 0 0 0 0 0 0 0 0 5.9042 7.9819 -0.0238 H 0 0 0 0 0 0 0 0 0 8.5748 4.6555 -0.0560 H 0 0 0 0 0 0 0 0 0 8.2106 7.0881 -0.0445 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 1 0 0 0 4 7 1 0 0 0 0 4 34 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 27 2 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 28 2 0 0 0 0 23 26 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END ---------------------------------8<----------------- ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=642365&group_id=20024 |