Convert to smi and figure out which molecules are missing.
- Noel
On 28 October 2015 at 18:36, Wallace Chan wrote:
> Dear All,
>
> I am having trouble with creating a fast search index. My command and output
> are as follows:
>
> Command
> babel glass.sdf -ofs
>
> Output
> This will prepare an i
Dear All,
I am having trouble with creating a fast search index. My command and
output are as follows:
*Command*
babel glass.sdf -ofs
*Output*
This will prepare an index of glass.sdf and may take some time...
It took 55 seconds
41258 molecules converted
15 audit log messages
The problem lies i
Dear all,
I would like to align two molecules.
In the python API, pybel.operations include align, so I guess it is
supported.
However, I can hardly find a way to access the function. It is not clear in
the documentation (
http://openbabel.org/docs/dev/UseTheLibrary/Python_PybelAPI.html#pybel.oper
