thorping servername
huxley% thorping huxley thorping: Connection to huxley:thor succeeded
thorls
huxley% thorls ccr972demo chemsynth97demo ic97demo maybridge97demo medchem98demo mix97demo spresi95demo spresirxn98demo wdi984demo
thorlookup
huxley% thorlookup thorlookup 4.62, 1993 (c) Daylight CIS, Inc. Usage: thorlookup database [options] [[infile] outfile] Database syntax: base[%basepw][@host[:service[:user]]][%hostpw] Infile formats: .smi .tdt (default is .smi) Outfile formats: .smi .tdt .fdt (default is .tdt) Options: -EXCLUDE_DATATYPES ..... NONE or [tag tag .. tag] -EXPAND_INDIRECT_DATA .. [TRUE|FALSE] (default: TRUE) -RAW_DATA .............. [TRUE|FALSE] (default: FALSE) -INCLUDE_DATATYPES ..... ALL or [tag tag .. tag] -INPUT_FORMAT .......... [SMI|TDT] (default: per infile/SMI) -OUTPUT_FORMAT ......... [SMI|TDT|FDT] (default: per outfile/TDT) -REJECT_LOG ............ NONE or file (default: NONE) -RETRIEVE_ALL .......... [TRUE|FALSE] (default: FALSE) -SECURE_PASSWORDS ...... [TRUE|FALSE] (default: TRUE) -THOR_IPC_SERVICE ...... thor service (default: "thor") Notes: If infile/outfile not specified, stdin/stdout are used. INCLUDE_DATATYPES is processed before EXCLUDE_DATATYPES. Formatted data tree (.fdt) files are suitable for treetops input. Tags may be delimited by space, bar (|), or comma (,). ERROR: program requires 1-3 parameters (thorlookup)thorlist
huxley% thorlist ERROR: missing database name Usage: thorlist [options] database [outfile] Database syntax: base[%basepw][@host[:service[:user]]][%hostpw] Options: -KEEP_INDIRECT_DATA TRUE|FALSE .. don't expand indir-refs (default TRUE) -TDT_OUTPUT_FORMAT LIST|DUMP ... 1-line or multi-line TDT (default LIST) -MAJOR_REPORT N ................. # TDTs for major reports (default 500) -MINOR_REPORT N ................. # TDTs for minor reports (default 10) -DO_RECORDS N ................... output N TDTs then stop (default ALL) -SKIP_RECORDS N ................. skip N TDTs of output (default 0) -DEAL n/N ....................... only process nth of each N TDTs -THOR_IPC_SERVICE service ....... tcp/ip service name (default `thor') -SECURE_PASSWORDS TRUE|FALSE .... interactive passwords (default TRUE) -CACHE_LEVEL [WRITETHRU|READWRITE|WRITETHRU_ALL|READWRITE_ALL]
thorlist -SECURE_PASSWORDS FALSE \Find the datatypes in the above tdt file that are for clogp and cmr
medchem98demo_datatypes%@huxley:thor:thor% \
> medchem98demo_datatypes.tdt
huxley% more medchem98demo_datatypes.tdt ... $D_V<"CMR;Error level;Version"> _B<"CMR;CMR/err;CMR/ver"> _N<"NUMERIC;INDIRECT $I;"> _P<"*;*;"> _S _D<"Estimate of the polarizability by CMR algorithm;Error level, 0=OK;Version of CLOGP which computed estimate"> _M _O TS<199805201341.58> | ... $D _V<"CLOGP;Error level;Version"> _B<"CLOGP;CLOGP/err;CLOGP/ver"> _N<"NUMERIC;INDIRECT $I;"> _P<"*;*;"> _S<"Estimate of the LogP(o/w) coefficient by CLOGP3 algorithm;Error Level;Version"> _D<"Estimate of the LogP(o/w) coefficient by CLOGP3 algorithm;Error level "> _M _O TS<199805201341.58> |
huxley% vi dopamine.smi
OR
huxley% jot dopamine.smi
put into file:
NCCc1ccc(O)c(O)c1 dopamine
huxley% thorlookup -SECURE_PASSWORDS FALSE -OUTPUT_FORMAT FDT \
medchem98demo%@huxley:thor:thor% < dopamine.smi > dopamine.fdt
treetops -options
huxley% treetops -options treetops 4.62 Daylight CIS Inc. -- OPTION SUMMARY Convert tab-delimited file to PostScript file with depictions Usage: treetops [options] < in.fdt > out.ps or: treetops [options] in.fdt > out.ps or: treetops [options] in.fdt out.ps Page formatting options: -PRINT_BINDER [NONE|LEFT|TOP|LEFTRIGHT|TOPBOTTOM] -PRINT_COLORMODE [BOW|WOB|COW|COB] -PRINT_DATAFONT "Helvetica" -PRINT_DATASIZE-PRINT_FOOTER NONE|STANDARD -PRINT_LABELFONT "Helvetica-BoldOblique" -PRINT_LABELSIZE -PRINT_LANGUAGE PS|EPS -PRINT_MARGINS [BLEED|MINIMAL|NARROW|NORMAL|WIDE|HUGE] -PRINT_ORIENT [TALL|WIDE] -PRINT_PAGELIMIT -PRINT_PAPER [USLETTER|USLEGAL|USTABLOID|A3|A4|A5|B5| COMPUTER|FANFOLD] -PRINT_PICTSIZE -PRINT_SMARTS NONE or SMARTS to highlight -PRINT_STEREO_ANG -PRINT_STEREO_SEP -PRINT_TITLE NONE or "any string" -PRINT_TITLEFONT "Helvetica-Bold" -PRINT_TITLESIZE Data formatting options: -PRINT_DEPICT NONE or "tag,tag,...,tag" -PRINT_SCHEMA NONE or "tag,tag,...,tag" -PRINT_STEREO NONE or "tag,tag,...,tag" -PRINT_TEXT NONE or "tag,tag,...,tag"
treetops file.fdt |pageview
huxley% treetops dopamine.fdt | pageview
huxley% sthorman
Version: sthorman 4.62
....................................................
. STHORMAN -- Serial THOR Manager Program. .
. .
. Enter "?" for help at any prompt. .
. The menu selection "." goes to top-level menu. .
....................................................
STHORMAN needs to be connected to a server.
Enter machine the server is running on: ("huxley")
Enter port (service) of server: ("thor")
Enter username: ("norah") thor
Enter server username's password:
Connected to new server.
Current service: huxley:thor
SERVER MENU (TOP LEVEL MENU):
1) Connect to a new server
2) List server's version
3) List current users
4) Change server security...
5) Databases...
6) Send message to users...
7) Evict user...
0) Quit
Enter menu selection (or '?'): 4
SERVER SECURITY MENU:
1) List users
2) List hosts
3) Add/Change user
4) Add host
5) Remove user
6) Remove host
7) Set exclusion mode
0) Go back to server menu
Enter menu selection (or '?'): 3
Current service: huxley:thor
Enter user name: newuser
This user does NOT exist, make new user? ("yes") yes
Enter password for newuser:
Enter authorization password:
New user has been added for newuser to server list.
SERVER SECURITY MENU:
1) List users
2) List hosts
3) Add/Change user
4) Add host
5) Remove user
6) Remove host
7) Set exclusion mode
0) Go back to server menu
Enter menu selection (or '?'): 0
SERVER MENU (TOP LEVEL MENU):
1) Connect to a new server
2) List server's version
3) List current users
4) Change server security...
5) Databases...
6) Send message to users...
7) Evict user...
0) Quit
Enter menu selection (or '?'): 0
Are you sure you want to quit? ("yes") yes
sthorman is finished.
Daylight Chemical Information Systems Inc.
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