I was planning to just make the whole keywords a OBGenericData stored in
OBMol. For molecular specification section I plan to only read coordinates
and connectivity, if they are present, since those are enough to build a
molecule. Is this reasonable?
Xianghai
On Sun, Oct 8, 2017 at 1:00 PM, David van der Spoel <sp...@xray.bmc.uu.se>
wrote:
> On 06/10/17 23:26, Xianghai Sheng wrote:
>
>> Hi,
>>
>> I noticed that gaussian input file (.com, .gjf) is not a readable format
>> by openbabel. I personally need this functionality quite a bit. Is this
>> left out intentionally? If not, I can add a new plugin for reading this
>> format. Since there exists a gaussformat.cpp in src/formats which is
>> WRITEONLY, should I make it DEFAULTFORMAT and add corresponding functions
>> in the file or should I create a new file that is READONLY for this format?
>>
> The gaussformat.cpp READS gaussian output (log) files.
> There is gzmat which can be written.
>
> In theory you could make a gaussian input reader, but it is tricky since
> there are MANY options that can be given in cryptic Iop commands.
>
>
>> Xianghai
>>
>>
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>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> http://www.icm.uu.se
>
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