Thanks for John May's reply.
Could I just use the peptide bond as substructure(i.e. SMARTS CC(=O)NC) to
query all the molecules in the sdf file?
But what does the 'removing the atoms and bonds' mean?
And about the more efficient approach, I don't find the ready-to-use program.
Could you please show some details?
Yours,
DuYu
---------- Origin message ----------
>From："John May" <john...@ebi.ac.uk>
>To："杜宇" <y...@student.ecnu.edu.cn>
>Subject：Re: [Cdk-user] Is there any way to filter out peptides from a sdf file?
>Date：2014-06-05 17:55:48
The easiest approach is probably to search for substructures and remove the
atoms and bonds.
A more efficient approach is described here:
http://www.daylight.com/meetings/mug96/sayle/sayle.html
On 5 Jun 2014, at 06:47, 杜宇 <y...@student.ecnu.edu.cn> wrote:
> Dear cdk-user,
> I want to filter out or find out all the peptides from a sdf file.
> Could all birilliant you give some hints on this problem?
> Thanks in
> advance.------------------------------------------------------------------------------
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