Commit 055339e8 by Chloe Dequeker

Getting ready for release

parent 4b6d8bba
INTBuilder MANUAL
In order to compile INTBuilder, place yourself in its directory and execute the command
make
An help can then be printed with the following command :
./INTBuilder -h
Any option followed by '%' awaits an argument
Here is an example to run INTBuilder:
./INTBuilder -ZDOCK -dockingFile example/1E6E.out -pdbDir example/ -rec 1E6E_r_u_m -lig 1E6E_l_u_m
This will output 2 interface file 1E6E_r_u_m-1E6E_l_u_m_lig_42_dockinter.txt and 1E6E_r_u_m-1E6E_l_u_m_rec_42_dockinter.txt.
Each line of these files corresponds to one interface.
The first number (ID) of the line corresponds to the ID of the conformation. It is then followed for each residue belonging to the interface by :
'ID_res' 'chain'
where ID_res corresponds to the ID of the residue in the given PDB and chain the chain where the residue belongs to.
Should you run INTBuilder with an atomic resolution, the output will then be
'ID_res' 'chain' 'Atom_name'
for each atom belonging to the interface.
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...@@ -11,28 +11,28 @@ void print_usage() { ...@@ -11,28 +11,28 @@ void print_usage() {
printf("Usage:\n" printf("Usage:\n"
"Mandatory\n" "Mandatory\n"
"=========\n\n" "=========\n\n"
"<-dockingFile> docking file that needs to be analysed\n" "<-dockingFile>%% docking file that needs to be analysed\n"
"OR\n" "OR\n"
"<-complex> This option means that we look at two PDBs instead of looking\n" "<-complex> This option means that we look at two PDBs instead of looking\n"
" at the dockingFile. Both PBDs for '-rec' and '-lig' must be in\n" " at the dockingFile. Both PBDs for '-rec' and '-lig' must be in\n"
" '-pdbDir'\n" " '-pdbDir'\n"
"--\n" "--\n"
"<-pdbDir> PDB directory containing the name of the receptor/ligand .pdb\n" "<-pdbDir>%% PDB directory containing the name of the receptor/ligand .pdb\n"
"<-rec> name of the receptor\n" "<-rec>%% name of the receptor\n"
"<-lig> name of the ligand\n" "<-lig>%% name of the ligand\n"
"OPTIONAL\n" "OPTIONAL\n"
"=========\n\n" "=========\n\n"
"<-outputPDB>.......Output directory for the constructed PDB (ligand)\n" "<-outputPDB>%%......Output directory for the constructed PDB (ligand)\n"
" If nothing is specified, there will be no PDB output\n" " If nothing is specified, there will be no PDB output\n"
"<-o>...............Output directory for the docking interface\n" "<-o>%%..............Output directory for the docking interface\n"
" If nothing is specified, the current directory is used\n" " If nothing is specified, the current directory is used\n"
"<-pose>............Desired conformation. Default will compute all conformations\n" "<-pose>%%...........Desired conformation. Default will compute all conformations\n"
"<--atom-res>.......If specified, will computed the interface at atom level\n" "<--atom-res>.......If specified, will computed the interface at atom level\n"
"<-noOutput>........Will prevent the program to output the docking interface\n" "<-noOutput>........Will prevent the program to output the docking interface\n"
" Useful if you only want to use the '-outputPDB' option\n" " Useful if you only want to use the '-outputPDB' option\n"
"<--force/-f>.......Will force the computation of the pause even in case of\n" "<--force/-f>.......Will force the computation of the pause even in case of\n"
" huge number of clashes (threshold defined in struct.h)\n" " huge number of clashes (threshold defined in struct.h)\n"
"<-distTH>..........Distance for contact\n" "<-distTH>%%.........Distance for contact\n"
"--\n" "--\n"
"Leaving this option blank means that the default format for the docking file\n" "Leaving this option blank means that the default format for the docking file\n"
"will be used.\n" "will be used.\n"
......
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