% gaddwicc -name thiozole -fmolsonly -rand 1 -nmax 1000 -comchem -nofitness -exhaustive merlinload -LOAD_POOL RELEASE thiozole%@localhost:merlin:thor% merlinload: Database released. thordestroy -ARE_YOU_SURE DONTASK /usr/local/daylight/thordb/thiozole%@localhost:thor:thor% thordestroy: Destroyed database /usr/local/daylight/thordb/thiozole@localhost:thor thordestroy -ARE_YOU_SURE DONTASK /usr/local/daylight/thordb/thiozole_datatypes%@localhost:thor:thor% thordestroy: Destroyed database /usr/local/daylight/thordb/thiozole_datatypes@localhost:thor gadd -db thiozole%@localhost:thor:thor% -cfrags thiozole.cores -frags thiozole.rgroups -fmolsonly -rand 1 -nmax 1000 -combichem -nofitness -exhaustive Sun Feb 24 09:37:05 2002 NOTE: max population: 1000 NOTE: max generations: 12 FITNESS CONSTRAINTS: molweight: 200 to 500 charge: -2 to 2 rotatable bonds: 0 to 8 H-bond donors: 0 to 5 H-bond acceptors: 0 to 10 heavy atoms: 11 to 50 clogp: -10.00 to 5.00 Connected to server "localhost:thor:thor"... Created "$DY_THORDB/thiozole_datatypes@localhost"... Created "$DY_THORDB/thiozole@localhost" ... Datatypes db set to "thiozole_datatypes". FRAGs count: 1469. FRAG IDs are odd ints from 1 to 2937. R1-group count: 962. R2-group count: 0. R3-group count: 363. R4-group count: 144. R1-group IDs: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 125 127 129 131 133 135 137 139 141 143 145 147 149 151 153 155 157 159 161 163 165 167 169 171 173 175 177 179 181 183 185 187 189 191 193 195 197 199 201 203 205 207 209 211 213 215 217 219 221 223 225 227 229 231 233 235 237 239 241 243 245 247 249 251 253 255 257 259 261 263 265 267 269 271 273 275 277 279 281 283 285 287 289 291 293 295 297 299 301 303 305 307 309 311 313 315 317 319 321 323 325 327 329 331 333 335 337 339 341 343 345 347 349 351 353 355 357 359 361 363 365 367 369 371 373 375 377 379 381 383 385 387 389 391 393 395 397 399 401 403 405 407 409 411 413 415 417 419 421 423 425 427 429 431 433 435 437 439 441 443 445 447 449 451 453 455 457 459 461 463 465 467 469 471 473 475 477 479 481 483 485 487 489 491 493 495 497 499 501 503 505 507 509 511 513 515 517 519 521 523 525 527 529 531 533 535 537 539 541 543 545 547 549 551 553 555 557 559 561 563 565 567 569 571 573 575 577 579 581 583 585 587 589 591 593 595 597 599 601 603 605 607 609 611 613 615 617 619 621 623 625 627 629 631 633 635 637 639 641 643 645 647 649 651 653 655 657 659 661 663 665 667 669 671 673 675 677 679 681 683 685 687 689 691 693 695 697 699 701 703 705 707 709 711 713 715 717 719 721 723 725 727 729 731 733 735 737 739 741 743 745 747 749 751 753 755 757 759 761 763 765 767 769 771 773 775 777 779 781 783 785 787 789 791 793 795 797 799 801 803 805 807 809 811 813 815 817 819 821 823 825 827 829 831 833 835 837 839 841 843 845 847 849 851 853 855 857 859 861 863 865 867 869 871 873 875 877 879 881 883 885 887 889 891 893 895 897 899 901 903 905 907 909 911 913 915 917 919 921 923 925 927 929 931 933 935 937 939 941 943 945 947 949 951 953 955 957 959 961 963 965 967 969 971 973 975 977 979 981 983 985 987 989 991 993 995 997 999 1001 1003 1005 1007 1009 1011 1013 1015 1017 1019 1021 1023 1025 1027 1029 1031 1033 1035 1037 1039 1041 1043 1045 1047 1049 1051 1053 1055 1057 1059 1061 1063 1065 1067 1069 1071 1073 1075 1077 1079 1081 1083 1085 1087 1089 1091 1093 1095 1097 1099 1101 1103 1105 1107 1109 1111 1113 1115 1117 1119 1121 1123 1125 1127 1129 1131 1133 1135 1137 1139 1141 1143 1145 1147 1149 1151 1153 1155 1157 1159 1161 1163 1165 1167 1169 1171 1173 1175 1177 1179 1181 1183 1185 1187 1189 1191 1193 1195 1197 1199 1201 1203 1205 1207 1209 1211 1213 1215 1217 1219 1221 1223 1225 1227 1229 1231 1233 1235 1237 1239 1241 1243 1245 1247 1249 1251 1253 1255 1257 1259 1261 1263 1265 1267 1269 1271 1273 1275 1277 1279 1281 1283 1285 1287 1289 1291 1293 1295 1297 1299 1301 1303 1305 1307 1309 1311 1313 1315 1317 1319 1321 1323 1325 1327 1329 1331 1333 1335 1337 1339 1341 1343 1345 1347 1349 1351 1353 1355 1357 1359 1361 1363 1365 1367 1369 1371 1373 1375 1377 1379 1381 1383 1385 1387 1389 1391 1393 1395 1397 1399 1401 1403 1405 1407 1409 1411 1413 1415 1417 1419 1421 1423 1425 1427 1429 1431 1433 1435 1437 1439 1441 1443 1445 1447 1449 1451 1453 1455 1457 1459 1461 1463 1465 1467 1469 1471 1473 1475 1477 1479 1481 1483 1485 1487 1489 1491 1493 1495 1497 1499 1501 1503 1505 1507 1509 1511 1513 1515 1517 1519 1521 1523 1525 1527 1529 1531 1533 1535 1537 1539 1541 1543 1545 1547 1549 1551 1553 1555 1557 1559 1561 1563 1565 1567 1569 1571 1573 1575 1577 1579 1581 1583 1585 1587 1589 1591 1593 1595 1597 1599 1601 1603 1605 1607 1609 1611 1613 1615 1617 1619 1621 1623 1625 1627 1629 1631 1633 1635 1637 1639 1641 1643 1645 1647 1649 1651 1653 1655 1657 1659 1661 1663 1665 1667 1669 1671 1673 1675 1677 1679 1681 1683 1685 1687 1689 1691 1693 1695 1697 1699 1701 1703 1705 1707 1709 1711 1713 1715 1717 1719 1721 1723 1725 1727 1729 1731 1733 1735 1737 1739 1741 1743 1745 1747 1749 1751 1753 1755 1757 1759 1761 1763 1765 1767 1769 1771 1773 1775 1777 1779 1781 1783 1785 1787 1789 1791 1793 1795 1797 1799 1801 1803 1805 1807 1809 1811 1813 1815 1817 1819 1821 1823 1825 1827 1829 1831 1833 1835 1837 1839 1841 1843 1845 1847 1849 1851 1853 1855 1857 1859 1861 1863 1865 1867 1869 1871 1873 1875 1877 1879 1881 1883 1885 1887 1889 1891 1893 1895 1897 1899 1901 1903 1905 1907 1909 1911 1913 1915 1917 1919 1921 1923 R2-group IDs: R3-group IDs: 1925 1927 1929 1931 1933 1935 1937 1939 1941 1943 1945 1947 1949 1951 1953 1955 1957 1959 1961 1963 1965 1967 1969 1971 1973 1975 1977 1979 1981 1983 1985 1987 1989 1991 1993 1995 1997 1999 2001 2003 2005 2007 2009 2011 2013 2015 2017 2019 2021 2023 2025 2027 2029 2031 2033 2035 2037 2039 2041 2043 2045 2047 2049 2051 2053 2055 2057 2059 2061 2063 2065 2067 2069 2071 2073 2075 2077 2079 2081 2083 2085 2087 2089 2091 2093 2095 2097 2099 2101 2103 2105 2107 2109 2111 2113 2115 2117 2119 2121 2123 2125 2127 2129 2131 2133 2135 2137 2139 2141 2143 2145 2147 2149 2151 2153 2155 2157 2159 2161 2163 2165 2167 2169 2171 2173 2175 2177 2179 2181 2183 2185 2187 2189 2191 2193 2195 2197 2199 2201 2203 2205 2207 2209 2211 2213 2215 2217 2219 2221 2223 2225 2227 2229 2231 2233 2235 2237 2239 2241 2243 2245 2247 2249 2251 2253 2255 2257 2259 2261 2263 2265 2267 2269 2271 2273 2275 2277 2279 2281 2283 2285 2287 2289 2291 2293 2295 2297 2299 2301 2303 2305 2307 2309 2311 2313 2315 2317 2319 2321 2323 2325 2327 2329 2331 2333 2335 2337 2339 2341 2343 2345 2347 2349 2351 2353 2355 2357 2359 2361 2363 2365 2367 2369 2371 2373 2375 2377 2379 2381 2383 2385 2387 2389 2391 2393 2395 2397 2399 2401 2403 2405 2407 2409 2411 2413 2415 2417 2419 2421 2423 2425 2427 2429 2431 2433 2435 2437 2439 2441 2443 2445 2447 2449 2451 2453 2455 2457 2459 2461 2463 2465 2467 2469 2471 2473 2475 2477 2479 2481 2483 2485 2487 2489 2491 2493 2495 2497 2499 2501 2503 2505 2507 2509 2511 2513 2515 2517 2519 2521 2523 2525 2527 2529 2531 2533 2535 2537 2539 2541 2543 2545 2547 2549 2551 2553 2555 2557 2559 2561 2563 2565 2567 2569 2571 2573 2575 2577 2579 2581 2583 2585 2587 2589 2591 2593 2595 2597 2599 2601 2603 2605 2607 2609 2611 2613 2615 2617 2619 2621 2623 2625 2627 2629 2631 2633 2635 2637 2639 2641 2643 2645 2647 2649 R4-group IDs: 2651 2653 2655 2657 2659 2661 2663 2665 2667 2669 2671 2673 2675 2677 2679 2681 2683 2685 2687 2689 2691 2693 2695 2697 2699 2701 2703 2705 2707 2709 2711 2713 2715 2717 2719 2721 2723 2725 2727 2729 2731 2733 2735 2737 2739 2741 2743 2745 2747 2749 2751 2753 2755 2757 2759 2761 2763 2765 2767 2769 2771 2773 2775 2777 2779 2781 2783 2785 2787 2789 2791 2793 2795 2797 2799 2801 2803 2805 2807 2809 2811 2813 2815 2817 2819 2821 2823 2825 2827 2829 2831 2833 2835 2837 2839 2841 2843 2845 2847 2849 2851 2853 2855 2857 2859 2861 2863 2865 2867 2869 2871 2873 2875 2877 2879 2881 2883 2885 2887 2889 2891 2893 2895 2897 2899 2901 2903 2905 2907 2909 2911 2913 2915 2917 2919 2921 2923 2925 2927 2929 2931 2933 2935 2937 DEBUG: sumf[0]=1469,sumf[1469]=2310. CFRAGs count: 1. CFRAG IDs are even ints from 0 to 0. Total combinations: 50285664. DEBUG: sumc[0]=1,sumc[1]=1. GENERATION 1 (Sun Feb 24 09:37:11 2002)... gadd.c:715 crlab 0 1 3 4 gadd.c:719 crmax 1 962 363 144 gadd.c:724 crnum 1 1 8 82 FMOLs/products 999/1089 ************************************************* ** GENERATION ( 1): TOTALS: ** Reactions: 3270 3270 ** Fit products: 0 0 ** Unique products: 1000 1000 ** FMOLs put into database: 1000 ** UMOLs put into database: 0 ** SMILES in database: 2343 ************************************************* gadd exit condition: population limit 1000 reached. Count of TDTs in database: 2343 ENDGAME/1 (Sun Feb 24 09:37:50 2002)... 0..1000..2000.. ************************************************* ** FINAL RESULTS ( 1): TOTALS: ** Reactions: 3270 ** Fit products: 0 ** Unique products: 1000 ** FMOLs put into database: 1000 ** UMOLs put into database: 0 ** SMILES in database: 1000 ************************************************* Final count of TDTs in thiozole%@localhost:thor:thor%: 1000 thorcrunch-ing thiozole%@localhost:thor:thor%... Total time elapsed: 00:00:52 gadd errors: 0 gadd is done. Adios! thorlist thiozole%@localhost:thor:thor% | tdtcount | cut -d' ' -f5 .................................................. 500 TDTs, 120249 bytes .................................................. 1000 TDTs, 239640 bytes Done: 1000 TDTs written, 239640 bytes total merlinload thiozole%@localhost:merlin:thor% merlinload: Database loaded. xvmerlin -MERLIN_COLS_MAXINIT 8 -MERLIN_DEPICT_2D_SMILES TRUE -MERLIN_VERBOSE_MESSAGES FALSE thiozole%@localhost:merlin:thor% -MERLIN_INIT_COLS '$SMI CP HBA HBD ROT MOLWT HEAVY CHARGE'