Sorry for the delayed reply.. my e-mail got confused and I didn't notice until
now.
obgrep -c
http://openbabel.org/wiki/Obgrep
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison
Hi,
Thank you for your answer. Since I have posted this question, I have
realized that it can not be done with obabel directly, so I have
looked into the API. I am using C++ and not python and I have found
recently the following way of doing it:
OpenBabel::OBConversion obconversion;
OpenBabel::OB
Hi,
> I am trying to count how many times a given moiety can be found in a
> database.
>
(...)
> If not, how can it be done with the API?
>
>
You could try something like this, with pybel:
#!/usr/bin/env python
import sys
import pybel
# ref :
# O=C(N11)c1(c1)C(=O)N moldId
subs
Hello,
I am trying to count how many times a given moiety can be found in a
database. My interest is not the list of the molecules containing this
substructure, but how many times it can be found. Let's say that in my
Database.smi file I have a biphenyl (c1ccc(cc1)c2c2) and I want to count
how
Hello,
I am trying to count how many times a given moiety can be found in a
database. My interest is not the list of the molecules containing this
substructure, but how many times it can be found. Let's say that in my
Database.smi file I have a biphenyl (c1ccc(cc1)c2c2) and I want to
count how
