42 |
|
|
43 |
|
//Edges as lines |
44 |
|
//export the pdb file directly from msdsd and load it in pymol |
45 |
< |
pdbFileName = Msdsd2Pdb.export2File("1rx4", 20717, 52567, 9, "/project/StruPPi/ioannis/tmp"); |
45 |
> |
pdbFileName = "1rx4_20717_52567"; |
46 |
> |
try { |
47 |
> |
Msdsd2Pdb.export2File("1rx4", 20717, 52567, "/project/StruPPi/ioannis/tmp/"+pdbFileName, "filippis"); |
48 |
> |
} catch (Exception e) { |
49 |
> |
e.printStackTrace(); |
50 |
> |
} |
51 |
|
molObjName = pml.loadPDB(pdbFileName, "/project/StruPPi/ioannis/tmp"); |
52 |
|
System.out.println(molObjName); |
53 |
|
|
167 |
|
pml.delete("all", false); |
168 |
|
|
169 |
|
//test multi-chain macromolecule with RNA also |
170 |
< |
pdbFileName = Msdsd2Pdb.export2File("1a0a", 1107, 2560, 1, "/project/StruPPi/ioannis/tmp"); |
170 |
> |
pdbFileName = "1a0a_1107_2560"; |
171 |
> |
try { |
172 |
> |
Msdsd2Pdb.export2File("1a0a", 1107, 2560, "/project/StruPPi/ioannis/tmp/"+pdbFileName, "filippis"); |
173 |
> |
} catch (Exception e) { |
174 |
> |
e.printStackTrace(); |
175 |
> |
} |
176 |
|
molObjName = pml.loadPDB(pdbFileName, "/project/StruPPi/ioannis/tmp"); |
177 |
|
System.out.println(molObjName); |
178 |
|
|
252 |
|
pml.delete("all", false); |
253 |
|
|
254 |
|
//CGO EDGES SECTION |
255 |
< |
pdbFileName = Msdsd2Pdb.export2File("1kj0", 21698, 55132, 9, "/project/StruPPi/ioannis/tmp"); |
255 |
> |
pdbFileName = "1kj0_21698_55132"; |
256 |
> |
try { |
257 |
> |
Msdsd2Pdb.export2File("1kj0", 21698, 55132, "/project/StruPPi/ioannis/tmp/"+pdbFileName, "filippis"); |
258 |
> |
} catch (Exception e) { |
259 |
> |
e.printStackTrace(); |
260 |
> |
} |
261 |
|
molObjName = pml.loadPDB(pdbFileName, "/project/StruPPi/ioannis/tmp"); |
262 |
|
|
263 |
|
//Cgo makes sense to be used with directed graph |