************************************************************
| gadd - GA-based Druglike Database evolver using |
| clogp-type frags/cfrags. |
************************************************************
| |
| gadd [opts] -frags <file> -cfrags <file> |
| |
| -frags <file> ... input frags smiles file (reqd) |
| -cfrags <file> ... input cfrags smiles file (reqd) |
| opts: |
| -db <dbspec> ... Thor db to create |
| -dbsize <npri> ... Size of db to create |
| -nmax <N> ... Maximum population to achieve |
| -genmax <I> ... Maximum number of generations |
| -sample <J> ... Select only every jth hit |
| -nofraglist ... Don't record frags used |
| -message <msg> ... Description of experiment |
| -seed <file> ... initial file of UMOLs |
| -noendgame ... don't cleanup (leave UMOLs) |
| -endgameonly ... just cleanup existing gadd db |
| -nofavorites ... don't weight fragment selection |
| -quiet ... minimal progress reports |
| -help ... this help |
| |
| fitness opts: |
| -min_wt MINWT ... min molweight [200] |
| -max_wt MAXWT ... max molweight [500] |
| -min_charge MINQ ... min total formal charge [-2] |
| -max_charge MAXQ ... max total formal charge [+2] |
| -min_rb MINRB ... min rotatable bond count [0] |
| -max_rb MAXRB ... max rotatable bond count [8] |
| -min_hbd MINHBD .... min h-bond donor sites [0] |
| -max_hbd MAXHBD .... max h-bond donor sites [5] |
| -min_hba MINHBA .... min h-bond acceptor sites [0] |
| -max_hba MAXHBA .... max h-bond acceptor sites [10] |
| -min_cp MINCP .... min clogp value [-10] |
| -max_cp MAXCP .... max clogp value [+5] |
| -min_heavy N .... min heavy atoms [15] |
| -max_heavy N .... max heavy atoms [50] |
| |
| -nofitness ... Ignore fitness considerations |
| -badsmarts <file> ... Reject matches with SMARTS |
| |
************************************************************
| Daylight CIS Inc. |
| Toolkit Contributed Program |
************************************************************
Daylight Chemical Information Systems Inc.