% gaddwicc -name diazepine -fmolsonly -rand 1 -nmax 100 -combichem merlinload -LOAD_POOL RELEASE diazepine%@localhost:merlin:thor% merlinload: Database released. thordestroy -ARE_YOU_SURE DONTASK /usr/local/daylight/thordb/diazepine%@localhost:thor:thor% thordestroy: Destroyed database /usr/local/daylight/thordb/diazepine@localhost:thor thordestroy -ARE_YOU_SURE DONTASK /usr/local/daylight/thordb/diazepine_datatypes%@localhost:thor:thor% thordestroy: Destroyed database /usr/local/daylight/thordb/diazepine_datatypes@localhost:thor gadd -db diazepine%@localhost:thor:thor% -cfrags diazepine.cores -frags diazepine.rgroups -fmolsonly -rand 1 -nmax 100 -combichem Fri Feb 22 16:08:12 2002 NOTE: max population: 100 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 "$DY_THORDB/diazepine_datatypes@localhost"... Created "$DY_THORDB/diazepine@localhost" ... Datatypes db set to "diazepine_datatypes". FRAGs count: 101. FRAG IDs are odd ints from 1 to 201. R1-group count: 38. R2-group count: 32. R3-group count: 18. R4-group count: 13. R1-group IDs are 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 R2-group IDs are 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 R3-group IDs are 141 143 145 147 149 151 153 155 157 159 161 163 165 167 169 171 173 175 R4-group IDs are 177 179 181 183 185 187 189 191 193 195 197 199 201 DEBUG: sumf[0]=101,sumf[101]=1312. CFRAGs count: 1. CFRAG IDs are even ints from 0 to 0. Total combinations: 9105408. DEBUG: sumc[0]=1,sumc[1]=1. GENERATION 1 (Fri Feb 22 16:08:13 2002)... Allocating CLOGP program object... clogptalk 4.73, Daylight CIS Inc. (02.02.11.2111) Copyright (c) 1990-1997 Daylight CIS, Inc. Copyright (c) 1985-1997 Pomona College. 1.. ************************************************* ** GENERATION ( 1): TOTALS: ** Reactions: 137 137 ** Fit products: 64 64 ** Unique products: 64 64 ** FMOLs put into database: 0 ** UMOLs put into database: 64 ** SMILES in database: 155 ************************************************* GENERATION 2 (Fri Feb 22 16:08:18 2002)... 2.. ************************************************* ** GENERATION ( 2): TOTALS: ** Reactions: 153 290 ** Fit products: 26 90 ** Unique products: 26 90 ** FMOLs put into database: 1 ** UMOLs put into database: 89 ** SMILES in database: 181 ************************************************* GENERATION 3 (Fri Feb 22 16:08:21 2002)... 3.. ************************************************* ** GENERATION ( 3): TOTALS: ** Reactions: 175 465 ** Fit products: 35 125 ** Unique products: 35 125 ** FMOLs put into database: 4 ** UMOLs put into database: 121 ** SMILES in database: 216 ************************************************* GENERATION 4 (Fri Feb 22 16:08:26 2002)... 4.. ************************************************* ** GENERATION ( 4): TOTALS: ** Reactions: 184 649 ** Fit products: 40 165 ** Unique products: 40 165 ** FMOLs put into database: 7 ** UMOLs put into database: 158 ** SMILES in database: 256 ************************************************* GENERATION 5 (Fri Feb 22 16:08:31 2002)... 5.. ************************************************* ** GENERATION ( 5): TOTALS: ** Reactions: 225 874 ** Fit products: 56 221 ** Unique products: 56 221 ** FMOLs put into database: 18 ** UMOLs put into database: 203 ** SMILES in database: 312 ************************************************* GENERATION 6 (Fri Feb 22 16:08:37 2002)... 6.. ************************************************* ** GENERATION ( 6): TOTALS: ** Reactions: 236 1110 ** Fit products: 54 275 ** Unique products: 54 275 ** FMOLs put into database: 31 ** UMOLs put into database: 244 ** SMILES in database: 366 ************************************************* GENERATION 7 (Fri Feb 22 16:08:44 2002)... 7.. ************************************************* ** GENERATION ( 7): TOTALS: ** Reactions: 271 1381 ** Fit products: 67 342 ** Unique products: 67 342 ** FMOLs put into database: 52 ** UMOLs put into database: 290 ** SMILES in database: 433 ************************************************* GENERATION 8 (Fri Feb 22 16:08:51 2002)... 8.. ************************************************* ** GENERATION ( 8): TOTALS: ** Reactions: 292 1673 ** Fit products: 67 409 ** Unique products: 67 409 ** FMOLs put into database: 74 ** UMOLs put into database: 335 ** SMILES in database: 500 ************************************************* GENERATION 9 (Fri Feb 22 16:09:00 2002)... 9.. ************************************************* ** GENERATION ( 9): TOTALS: ** Reactions: 284 1957 ** Fit products: 68 477 ** Unique products: 68 477 ** FMOLs put into database: 100 ** UMOLs put into database: 377 ** SMILES in database: 568 ************************************************* gadd exit condition: population limit 100 reached. Count of TDTs in database: 568 ENDGAME/9 (Fri Feb 22 16:09:09 2002)... 0.. ************************************************* ** FINAL RESULTS ( 9): TOTALS: ** Reactions: 1957 ** Fit products: 477 ** Unique products: 477 ** FMOLs put into database: 100 ** UMOLs put into database: 0 ** SMILES in database: 100 ************************************************* FITNESS TESTS PASSED: Charge: 100.0% (1097/1097) avg 0.00 range 0 to 0 Heavy atoms: 100.0% (1097/1097) avg 27.19 range 18 to 43 Mol weight: 98.8% (1084/1097) avg 306.59 range 156.15 to 581.96 Rotble bonds: 97.2% (1054/1084) avg 3.58 range 0 to 10 Hbond donors: 100.0% (1054/1054) avg 1.02 range 0 to 4 Hbond acptrs: 45.9% (484/1054) avg 10.26 range 5 to 16 Bad smarts: 0.0% (0/0) ClogP: 98.6% (477/484) avg 1.16 range -3.51 to 5.37 Final count of TDTs in diazepine%@localhost:thor:thor%: 100 thorcrunch-ing diazepine%@localhost:thor:thor%... Total time elapsed: 00:00:59 gadd errors: 0 gadd is done. Adios! thorlist diazepine%@localhost:thor:thor% | tdtcount | cut -d' ' -f5 .......... Done: 100 TDTs written, 38717 bytes total merlinload diazepine%@localhost:merlin:thor% merlinload: Database loaded. xvmerlin -MERLIN_COLS_MAXINIT 8 -MERLIN_DEPICT_2D_SMILES TRUE -MERLIN_VERBOSE_MESSAGES FALSE diazepine%@localhost:merlin:thor% -MERLIN_INIT_COLS '$SMI CP HBA HBD ROT MOLWT HEAVY CHARGE'