Francois,
Take a look at the OBElementTable class. There is a global static
instantiation of it (named 'etab') available through the mol.h header,
see the example code on
http://openbabel.org/api/2.3/classOpenBabel_1_1OBElementTable.shtml.
The simple program:
#include <iostream>
#include <openbabel/mol.h>
int main(int, char **)
{
std::cout << "The mass of carbon is "
<< OpenBabel::etab.GetMass(6)
<< " amu." << std::endl;
return 0;
}
Compiled with
g++ -lopenbabel -I/usr/include/openbabel-2.0/ test.cpp
produces
$ ./a.out
The mass of carbon is 12.0107 amu.
HTH,
Dave
On Mon, Jul 1, 2013 at 9:11 PM, Francois Berenger <beren...@riken.jp> wrote:
> On 06/29/2013 02:33 AM, Geoffrey Hutchison wrote:
>>> Where can I find in the open babel source
>>> code the conversion table from atom type to mass?
>>
>> Well you don’t really care much about the atom type -- you care about the
>> element. I mean, an aromatic nitrogen is still a nitrogen.
>>
>> So I'm a bit confused what you want. Do you want example code on how to get
>> the mass of an atom?
>
> Yes, example code would help.
>
> Francois.
>
>
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