Created
January 10, 2012 12:19
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Save valyo/1588761 to your computer and use it in GitHub Desktop.
mols=cdk.loadSMILESFile("/U251/screen_U251.smi");
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| 10:35:54.763 DEBUG [net.bioclipse.cdk.business.CDKManager] Number of lines in file: 3744 | |
| 10:35:54.764 DEBUG [net.bioclipse.cdk.business.CDKManager] Header line is: smiles name class | |
| 10:36:06.739 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 35 due to failed atom typing. | |
| 10:36:06.818 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 73 due to failed atom typing. | |
| 10:36:08.858 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 99 due to failed atom typing. | |
| 10:36:13.305 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 155 due to failed atom typing. | |
| 10:37:29.589 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 202 due to failed atom typing. | |
| 10:37:30.845 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 217 due to failed atom typing. | |
| 10:37:30.847 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 218 due to failed atom typing. | |
| 10:39:10.932 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C28H20N2O8S2 | |
| 10:39:20.184 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 274 due to failed atom typing. | |
| 10:41:00.217 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C32H20N6O14S4 | |
| 10:42:40.230 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C34H24N6O16S4 | |
| 10:42:52.391 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 297 due to failed atom typing. | |
| 10:44:43.898 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C30H17O5 | |
| 10:46:23.906 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C32H20N2 | |
| 10:46:24.131 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 383 due to failed atom typing. | |
| 10:48:04.893 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C31H17NO3 | |
| 10:49:37.935 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 515 due to failed atom typing. | |
| 10:49:45.732 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 547 due to failed atom typing. | |
| 10:49:54.289 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 623 due to failed atom typing. | |
| 10:49:54.657 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 648 due to failed atom typing. | |
| 10:49:54.660 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 649 due to failed atom typing. | |
| 10:49:55.022 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 664 due to failed atom typing. | |
| 10:51:44.611 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C34H20N6O20S6 | |
| 10:51:44.632 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 747 due to failed atom typing. | |
| 10:51:44.634 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 748 due to failed atom typing. | |
| 10:53:25.997 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C34H22N4O8S2 | |
| 10:55:06.018 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C34H20N4O14S4 | |
| 10:57:04.377 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C60H34N10O25S8 | |
| 10:57:05.281 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 832 due to failed atom typing. | |
| 10:57:05.293 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 841 due to failed atom typing. | |
| 10:57:09.440 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 863 due to failed atom typing. | |
| 10:57:09.443 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 865 due to failed atom typing. | |
| 10:57:09.445 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 866 due to failed atom typing. | |
| 10:57:10.087 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 893 due to failed atom typing. | |
| 10:57:10.088 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 894 due to failed atom typing. | |
| 10:57:10.090 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 895 due to failed atom typing. | |
| 10:57:10.094 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 899 due to failed atom typing. | |
| 10:57:10.250 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 920 due to failed atom typing. | |
| 10:57:10.252 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 921 due to failed atom typing. | |
| 10:58:50.440 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C32H16CuN8 | |
| 10:58:50.440 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 925 due to failed atom typing. | |
| 10:58:50.457 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 934 due to failed atom typing. | |
| 11:00:30.694 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C24H14N2O3 | |
| 11:01:49.452 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1010 due to failed atom typing. | |
| 11:01:49.778 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1020 due to failed atom typing. | |
| 11:01:49.951 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1051 due to failed atom typing. | |
| 11:01:55.974 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1096 due to failed atom typing. | |
| 11:01:56.000 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1107 due to failed atom typing. | |
| 11:01:56.010 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1113 due to failed atom typing. | |
| 11:01:57.710 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1134 due to failed atom typing. | |
| 11:02:00.283 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1167 due to failed atom typing. | |
| 11:02:12.758 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1207 due to failed atom typing. | |
| 11:02:43.812 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1240 due to failed atom typing. | |
| 11:02:44.662 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1260 due to failed atom typing. | |
| 11:02:44.678 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1272 due to failed atom typing. | |
| 11:02:44.694 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1274 due to failed atom typing. | |
| 11:02:44.698 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1276 due to failed atom typing. | |
| 11:02:45.573 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1287 due to failed atom typing. | |
| 11:02:45.577 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1290 due to failed atom typing. | |
| 11:02:45.584 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1298 due to failed atom typing. | |
| 11:04:25.604 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C34H22N6O13S4 | |
| 11:06:05.616 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C34H24N6O14S4 | |
| 11:07:45.630 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C39H23N5O15S5 | |
| 11:07:46.078 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1316 due to failed atom typing. | |
| 11:08:00.453 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1341 due to failed atom typing. | |
| 11:08:00.520 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1346 due to failed atom typing. | |
| 11:08:01.915 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1361 due to failed atom typing. | |
| 11:08:09.409 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1384 due to failed atom typing. | |
| 11:08:10.893 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1400 due to failed atom typing. | |
| 11:08:11.517 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1408 due to failed atom typing. | |
| 11:09:51.642 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C32H20N4O8S3 | |
| 11:11:32.480 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C28H10Cl2N2O4 | |
| 11:13:12.486 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C35H20N2O5 | |
| 11:13:12.504 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1434 due to failed atom typing. | |
| 11:13:12.506 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1435 due to failed atom typing. | |
| 11:13:15.354 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1444 due to failed atom typing. | |
| 11:13:15.376 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1449 due to failed atom typing. | |
| 11:13:16.367 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1461 due to failed atom typing. | |
| 11:13:16.404 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1463 due to failed atom typing. | |
| 11:13:16.465 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1468 due to failed atom typing. | |
| 11:13:16.919 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1476 due to failed atom typing. | |
| 11:13:16.920 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1477 due to failed atom typing. | |
| 11:13:23.411 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1485 due to failed atom typing. | |
| 11:13:59.206 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1539 due to failed atom typing. | |
| 11:13:59.208 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1540 due to failed atom typing. | |
| 11:15:39.402 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C28H22N2O4 | |
| 11:15:39.409 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1572 due to failed atom typing. | |
| 11:15:43.513 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1611 due to failed atom typing. | |
| 11:15:43.515 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1612 due to failed atom typing. | |
| 11:15:45.754 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1619 due to failed atom typing. | |
| 11:17:31.046 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C30H26O6 | |
| 11:17:31.070 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1641 due to failed atom typing. | |
| 11:17:31.075 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1642 due to failed atom typing. | |
| 11:17:34.668 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1655 due to failed atom typing. | |
| 11:17:34.689 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1668 due to failed atom typing. | |
| 11:17:34.692 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1669 due to failed atom typing. | |
| 11:19:14.706 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C32H20O8 | |
| 11:19:25.880 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1690 due to failed atom typing. | |
| 11:21:05.959 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C29H18N2O4 | |
| 11:21:15.396 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1746 due to failed atom typing. | |
| 11:21:16.106 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1750 due to failed atom typing. | |
| 11:21:16.592 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1768 due to failed atom typing. | |
| 11:21:16.597 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1771 due to failed atom typing. | |
| 11:21:20.351 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1798 due to failed atom typing. | |
| 11:21:20.352 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1799 due to failed atom typing. | |
| 11:21:20.726 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1808 due to failed atom typing. | |
| 11:21:20.730 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1810 due to failed atom typing. | |
| 11:21:21.663 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1830 due to failed atom typing. | |
| 11:21:21.735 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1844 due to failed atom typing. | |
| 11:21:23.670 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1877 due to failed atom typing. | |
| 11:21:28.202 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1898 due to failed atom typing. | |
| 11:21:28.225 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1911 due to failed atom typing. | |
| 11:21:29.468 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1947 due to failed atom typing. | |
| 11:23:10.660 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C44H20N2O8 | |
| 11:23:11.198 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1958 due to failed atom typing. | |
| 11:23:11.200 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1959 due to failed atom typing. | |
| 11:23:54.749 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 1979 due to failed atom typing. | |
| 11:23:59.985 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2009 due to failed atom typing. | |
| 11:23:59.988 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2011 due to failed atom typing. | |
| 11:24:01.075 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2021 due to failed atom typing. | |
| 11:24:01.617 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2033 due to failed atom typing. | |
| 11:24:01.619 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2034 due to failed atom typing. | |
| 11:24:07.096 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2076 due to failed atom typing. | |
| 11:25:50.241 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C27H16NO4 | |
| 11:27:30.250 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C32H20NO2 | |
| 11:27:30.306 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2111 due to failed atom typing. | |
| 11:27:30.513 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2135 due to failed atom typing. | |
| 11:27:32.351 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2208 due to failed atom typing. | |
| 11:27:32.379 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2225 due to failed atom typing. | |
| 11:27:40.473 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2249 due to failed atom typing. | |
| 11:27:41.020 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2257 due to failed atom typing. | |
| 11:27:44.738 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2301 due to failed atom typing. | |
| 11:29:25.166 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C28H14O2 | |
| 11:29:25.192 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2324 due to failed atom typing. | |
| 11:29:25.197 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2328 due to failed atom typing. | |
| 11:29:25.233 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2335 due to failed atom typing. | |
| 11:29:25.791 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2373 due to failed atom typing. | |
| 11:31:05.821 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C42H25N3O6 | |
| 11:31:18.974 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2409 due to failed atom typing. | |
| 11:31:18.975 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2410 due to failed atom typing. | |
| 11:31:19.633 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2440 due to failed atom typing. | |
| 11:31:19.653 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2451 due to failed atom typing. | |
| 11:33:01.171 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C72H86N19O18S5 | |
| 11:33:06.115 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2495 due to failed atom typing. | |
| 11:33:06.273 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2510 due to failed atom typing. | |
| 11:33:06.275 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2511 due to failed atom typing. | |
| 11:33:07.306 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2542 due to failed atom typing. | |
| 11:33:07.307 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2543 due to failed atom typing. | |
| 11:33:07.373 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2559 due to failed atom typing. | |
| 11:33:10.269 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2594 due to failed atom typing. | |
| 11:33:10.698 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2597 due to failed atom typing. | |
| 11:33:27.131 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2624 due to failed atom typing. | |
| 11:33:59.568 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2775 due to failed atom typing. | |
| 11:34:00.083 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2777 due to failed atom typing. | |
| 11:34:27.880 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2788 due to failed atom typing. | |
| 11:34:28.598 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2799 due to failed atom typing. | |
| 11:36:11.219 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C41H42NO10 | |
| 11:36:18.748 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2873 due to failed atom typing. | |
| 11:36:19.287 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2877 due to failed atom typing. | |
| 11:36:20.069 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2896 due to failed atom typing. | |
| 11:38:03.939 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C71H82N19O18S5 | |
| 11:38:15.319 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2953 due to failed atom typing. | |
| 11:38:15.332 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2959 due to failed atom typing. | |
| 11:38:16.345 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2974 due to failed atom typing. | |
| 11:38:16.364 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2982 due to failed atom typing. | |
| 11:38:16.369 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2983 due to failed atom typing. | |
| 11:38:23.645 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2991 due to failed atom typing. | |
| 11:38:23.646 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2992 due to failed atom typing. | |
| 11:38:23.653 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 2997 due to failed atom typing. | |
| 11:38:23.808 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3010 due to failed atom typing. | |
| 11:40:03.846 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C28H20N2O8S2 | |
| 11:43:08.012 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C30H15N3O4 | |
| 11:43:11.361 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3067 due to failed atom typing. | |
| 11:43:11.368 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3074 due to failed atom typing. | |
| 11:43:31.815 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3094 due to failed atom typing. | |
| 11:43:36.543 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3114 due to failed atom typing. | |
| 11:43:36.603 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3124 due to failed atom typing. | |
| 11:43:36.614 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3125 due to failed atom typing. | |
| 11:43:36.927 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3133 due to failed atom typing. | |
| 11:43:36.937 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3139 due to failed atom typing. | |
| 11:43:38.094 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3154 due to failed atom typing. | |
| 11:43:38.100 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3156 due to failed atom typing. | |
| 11:43:38.635 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3166 due to failed atom typing. | |
| 11:45:19.140 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C44H24N4O12S4 | |
| 11:47:16.382 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C29H16O6 | |
| 11:47:17.784 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3246 due to failed atom typing. | |
| 11:47:18.247 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3255 due to failed atom typing. | |
| 11:47:18.320 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3281 due to failed atom typing. | |
| 11:48:58.497 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C70H90N12O17 | |
| 11:48:58.795 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3300 due to failed atom typing. | |
| 11:49:23.897 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3320 due to failed atom typing. | |
| 11:49:24.016 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3324 due to failed atom typing. | |
| 11:49:25.767 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3362 due to failed atom typing. | |
| 11:51:07.541 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C40H38Cl2O2P2Sn | |
| 11:51:07.542 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3374 due to failed atom typing. | |
| 11:51:07.549 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3375 due to failed atom typing. | |
| 11:51:07.551 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3376 due to failed atom typing. | |
| 11:51:07.895 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3386 due to failed atom typing. | |
| 11:51:09.106 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3393 due to failed atom typing. | |
| 11:51:17.353 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3409 due to failed atom typing. | |
| 11:51:23.745 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3427 due to failed atom typing. | |
| 11:53:03.756 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C27H20Cl2N3O7 | |
| 11:53:05.197 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3449 due to failed atom typing. | |
| 11:53:09.813 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3466 due to failed atom typing. | |
| 11:53:09.827 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3473 due to failed atom typing. | |
| 11:56:13.184 ERROR [net.bioclipse.cdk.business.CDKManager] Could not deduce bond orders for mol: CDKMolecule:C31H22O5 | |
| 11:56:13.212 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3516 due to failed atom typing. | |
| 11:56:13.623 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3528 due to failed atom typing. | |
| 11:56:16.176 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3573 due to failed atom typing. | |
| 11:56:17.855 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3596 due to failed atom typing. | |
| 11:56:17.866 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3600 due to failed atom typing. | |
| 11:56:17.868 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3601 due to failed atom typing. | |
| 11:56:17.888 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3617 due to failed atom typing. | |
| 11:56:18.422 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3629 due to failed atom typing. | |
| 11:56:21.450 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3646 due to failed atom typing. | |
| 11:56:21.943 DEBUG [net.bioclipse.cdk.business.CDKManager] Skipped molecule 3654 due to failed atom typing. | |
| 11:56:36.491 DEBUG [net.bioclipse.cdk.business.CDKManager] Read 3565 molecules. |
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