Great, thanks everyone for all your insights.
-Andi
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On 11/07/2012 22:33, andi wrote:
>> Nope, it's not already in OB. Sorry. Seems like it should be easy to code.
> Indeed it is. I'm not very familiar with OB protocols as to reading/writing
> molecules. Can you point out somewhere I can to look before I start coding
> things from scratch (Perhaps I
> Indeed it is. I'm not very familiar with OB protocols as to reading/writing
> molecules. Can you point out somewhere I can to look before I start coding
> things from scratch
Look at src/formats/ghemicalformat.cpp. It's very similar.
Hope that helps,
-Geoff
>Nope, it's not already in OB. Sorry. Seems like it should be easy to code.
Indeed it is. I'm not very familiar with OB protocols as to reading/writing
molecules. Can you point out somewhere I can to look before I start coding
things from scratch (Perhaps I can make use some of OB already build in
> open-babel perhaps already supports it.
> The format is:
> t # methane (name of molecule or any other information you want to put such
> as number of atoms/bonds..etc)
Nope, it's not already in OB. Sorry. Seems like it should be easy to code.
-Geoff
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I am reading molecules from a non-conventional format and I was wondering if
someone could tell me if
open-babel perhaps already supports it.
The format is:
t # methane (name of molecule or any other information you want to put such
as number of atoms/bonds..etc)
v 0 C
v 1 C
v 2 C
u 0 1 1
u 0
