Hi everyone,
I am new to babel, so I apologize if this has been solved elsewhere. I
googled for it and wasn't able to find an answer.
I have some multi-molecule SDF files from ZINC and simply want to filter
them down to keep only those with a molecular weight < 1000 and rotatable
bonds < 20. Pr
Hi,
I have some multi-molecule SDF files from ZINC and simply want to filter
> them down to keep only those with a molecular weight < 1000 and rotatable
> bonds < 20.
>
I use a python script for this. If it suits you, adjust for the file name
and file format you are using:
#!/usr/bin/python
im
According to Google, this has come up on the list before:
http://www.mail-archive.com/openbabel-discuss@lists.sourceforge.net/msg02727.html
HTH,
- Noel
On 22 November 2013 09:32, Pascal Muller wrote:
> Hi,
>
>
>
>
>> I have some multi-molecule SDF files from ZINC and simply want to filter
>> t
