Hello,
I've spent a fair amount of time today trying to figure out how to depict a
molecule as a .png using the .NET library. I'd like to be able to generate
pictures of all the molecules in an sd file using VB.net, and can't find
any easy way to go about this. Perhaps you can recommend something?
Dear Chris,
>> It seems that I am missing the vibrational data from Gaussian g03 files
>> now, although it was present under Open Babel 2.3.0.
>
> I could not find the files in the OrbiMol database and have used files
> from the NIST site referenced below.
>
> On Windows 7 and with versions 2.3
I don't know how obgrep works, but similar functionality in obabel
works like this:
C:\Users\noel>obabel methane.sdf -osmi -s "C"
C
Note that using single quotes fails (at least on Windows).
- Noel
On 11 June 2013 15:44, Pascal Muller wrote:
> - Sorry, forgot to cc the list -
>
>
> Hi,
>
>
>>
- Sorry, forgot to cc the list -
Hi,
>
>
>> Usually, I use obgrep (Open Babel 2.3.2) with smiles files, but today I
>> tried with an sdf - and it doesn't work. There is no match, and no error
>> message (e.g.
>> obgrep 'C' methane.sdf
>> gives no output, as if there were no match. Tried with
On Tue, Jun 11, 2013 at 2:34 AM, Pascal Muller
wrote:
> Dear all,
>
> Usually, I use obgrep (Open Babel 2.3.2) with smiles files, but today I
> tried with an sdf - and it doesn't work. There is no match, and no error
> message (e.g.
> obgrep 'C' methane.sdf
> gives no output, as if there were no m
Dear all,
Usually, I use obgrep (Open Babel 2.3.2) with smiles files, but today I
tried with an sdf - and it doesn't work. There is no match, and no error
message (e.g.
obgrep 'C' methane.sdf
gives no output, as if there were no match. Tried with and without H in the
sdf).
With smiles format, obg
