Difference between revisions of "Multimol2db.py"

From DISI
Jump to navigation Jump to search
m
(explaining how henry broke everything)
Line 7: Line 7:
 
It is very important that the beginning of your .mol2 file contains this kind of header:
 
It is very important that the beginning of your .mol2 file contains this kind of header:
  
   
+
  @<TRIPOS>MOLECULE
 +
TEMP12345678
 +
    70    72    0    0    0
 +
SMALL
 +
NO_CHARGES
 +
 
 +
@<TRIPOS>ATOM
 +
 
 +
Otherwise AMSOL and the associated scripts that run it will crash. The most important part is the second line that needs to be in the form XXXX00000000
  
 
The file is in your dockenv/scripts or $DOCK_BASE/scripts/
 
The file is in your dockenv/scripts or $DOCK_BASE/scripts/

Revision as of 18:51, 6 February 2012

multimol2db.py

This script is a utility program that takes as input a .mol2 file that has been protonated and all conformations have been generated with OMEGA (or alternatively, a mol2 file from some other source) and runs AMSOL & mol2db on it to make .db files for docking.

multimol2db.py input.mol2

It is very important that the beginning of your .mol2 file contains this kind of header:

@<TRIPOS>MOLECULE
TEMP12345678
   70    72     0     0     0
SMALL
NO_CHARGES
@<TRIPOS>ATOM

Otherwise AMSOL and the associated scripts that run it will crash. The most important part is the second line that needs to be in the form XXXX00000000

The file is in your dockenv/scripts or $DOCK_BASE/scripts/

A version is also kept is ~/Source/bks_src/multimol2db.py

User:Rgc