From 831c6f6f39297bb893702283e610d679cf6a995a Mon Sep 17 00:00:00 2001 From: Mitch Miller Date: Mon, 3 Jun 2024 20:22:10 -0400 Subject: [PATCH] unit test for updated structure indexer --- .../StructureIndexerTest.java | 1425 +++++++++++++++++ .../src/test/resources/mols/C4B1M20D81.mol | 1414 ++++++++++++++++ 2 files changed, 2839 insertions(+) create mode 100644 gsrs-spring-legacy-structure-indexer/src/test/resources/mols/C4B1M20D81.mol diff --git a/gsrs-spring-legacy-structure-indexer/src/test/java/gsrs/legacy/structureIndexer/StructureIndexerTest.java b/gsrs-spring-legacy-structure-indexer/src/test/java/gsrs/legacy/structureIndexer/StructureIndexerTest.java index 2ef2a5d3..efd7bef6 100644 --- a/gsrs-spring-legacy-structure-indexer/src/test/java/gsrs/legacy/structureIndexer/StructureIndexerTest.java +++ b/gsrs-spring-legacy-structure-indexer/src/test/java/gsrs/legacy/structureIndexer/StructureIndexerTest.java @@ -7,6 +7,7 @@ import gov.nih.ncats.structureIndexer.StructureIndexer; import ix.core.util.EntityUtils.EntityWrapper; +import org.apache.commons.io.IOUtils; import org.junit.jupiter.api.AfterEach; import org.junit.jupiter.api.BeforeEach; import org.junit.jupiter.api.Disabled; @@ -16,6 +17,7 @@ import java.io.File; import java.io.IOException; +import java.io.InputStream; import java.util.Arrays; import java.util.Optional; @@ -773,4 +775,1427 @@ public void ensureAddingSubstanceAndRemovingGives0ResultsOnSearch() throws Excep */ + @Test + public void testAddTroublesomeMolfile() throws Exception { + String id = "C4B1M20D81"; + String fileName = "mols/" + id + ".mol"; + Chemical t=Chemical.parseMol(molfileC4B1M20D81Text); + structureIndexer.add(id, t); + assertEquals(1, StreamUtil.forEnumeration(structureIndexer.substructure(molfileC4B1M20D81Text, 10)).count()); + } + + String molfileC4B1M20D81Text = "DALBAVANCIN A0\n" + + " Marvin 01132111422D \n" + + "\n" + + "648700 0 0 1 0 999 V2000\n" + + " 25.6395 -7.7023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 31.5932 -2.4085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + + " 29.9388 -2.3943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + + " 26.3465 -8.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 30.3440 -3.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + + " 32.0599 -9.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 25.4934 -9.2909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 24.9983 -8.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 31.1737 -3.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 32.0599 -8.0983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 32.7765 -7.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 30.6363 -8.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 28.4915 -7.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 26.2146 -13.0858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 31.3481 -7.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 25.4981 -11.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 27.0632 -7.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 24.7909 -10.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 29.2079 -8.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 25.4886 -13.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 31.1878 -1.6919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 27.0443 -10.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 30.3582 -1.6919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 29.9292 -4.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 24.7909 -9.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + + " 35.6331 -7.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 25.4886 -14.3161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n" + + " 29.9245 -7.6882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + + " 34.9214 -8.0888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 29.2173 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 33.4930 -8.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 27.7749 -8.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + + " 30.6363 -5.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 26.9264 -13.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 25.4981 -11.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + + " 29.9292 -3.8226 0.0000 O 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82 83 84 85 86 87 88 89 90 +M SAL 1 15 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 +M SAL 1 15 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 +M SAL 1 15 121 122 123 124 125 126 127 128 130 131 132 133 134 135 136 +M SAL 1 15 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 +M SAL 1 15 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 +M SAL 1 15 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 +M SAL 1 15 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 +M SAL 1 15 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 +M SAL 1 15 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 +M SAL 1 15 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 +M SAL 1 15 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 +M SAL 1 15 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 +M SAL 1 15 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 +M SAL 1 15 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 +M SAL 1 15 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 +M SAL 1 15 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 +M SAL 1 15 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 +M SAL 1 15 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 +M SAL 1 15 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 +M SAL 1 15 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 +M SAL 1 15 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 +M SAL 1 15 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 +M SAL 1 15 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 +M SAL 1 15 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 +M SAL 1 15 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 +M SAL 1 15 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 +M SAL 1 15 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 +M SAL 1 15 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 +M SAL 1 15 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 +M SAL 1 15 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 +M SAL 1 15 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 +M SAL 1 15 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 +M SAL 1 15 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 +M SAL 1 15 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 +M SAL 1 15 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 +M SAL 1 15 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 +M SAL 1 10 632 633 634 635 636 637 638 639 640 641 +M SPA 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 +M SPA 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 +M SPA 1 15 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 +M SPA 1 15 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 +M SPA 1 15 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 +M SPA 1 15 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 +M SPA 1 15 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 +M SPA 1 15 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 +M SPA 1 8 121 122 123 124 125 126 127 128 +M SDI 1 4 18.5038 -15.9806 18.5038 -0.5461 +M SDI 1 4 38.1980 -0.5461 38.1980 -15.9806 +M SMT 1 5 +M SAL 2 8 129 642 643 644 645 646 647 648 +M SPA 2 1 129 +M SDI 2 4 43.3519 -9.4766 43.3519 -8.6366 +M SDI 2 4 44.1919 -8.6366 44.1919 -9.4766 +M SMT 2 8 +M END \ No newline at end of file