1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
|
#include <iostream>
#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
#include <openbabel/obiter.h>
using namespace std;
using namespace OpenBabel;
int main(int argc,char **argv){
if(argc<2){
cout << "Usage: ProgrameName InputFileName";
return 1;
}
ifstream ifs(argv[1]);
if(!ifs){
cout << "Cannot open input file";
return 1;
}
OpenBabel::OBConversion conv(&ifs, &cout);
if(conv.SetInAndOutFormats("mol","sdf")){
OpenBabel::OBMol mol;
if(conv.Read(&mol)){
cout << "Mol.wt: "<<mol.GetMolWt()<<endl;//works even with implicit hydrogen
mol.AddHydrogens(false,false); //ensure that hydrogens are all explicit
cout << "No. of atoms: " << mol.NumAtoms()<<endl;
cout << "No. of hvy atoms: " << mol.NumHvyAtoms() << endl;
cout << "No. of bonds: " << mol.NumBonds() << endl;
double exactMass = 0.0;
FOR_ATOMS_OF_MOL(a, mol){
cout << "iterating..."<<endl;
exactMass += a->GetExactMass();
}
cout << "Exact Mass: " << exactMass << endl;
}
else
cout << "can't conv.read()."<<endl;
}
else
cout << "Incorrect in/out format." << endl;
return 0;
}
|
