You might find this link useful -
http://www.rdkit.org/docs/GettingStartedInPython.html#chemical-transformations
However, the issue in your case is SMARTS definitions. If one SMARTS
completely covers another one it would be difficult to understand is it
artifact or not.I think it might be
On 03/07/2017 05:42 PM, Markus Metz wrote:
> Dear Stephane:
> Thank you very much.
> I will give it a try.
An alternative:
import os
import sys
import time
import threading
PYMOL_PATH = "/SOME/PLACE/lib64/python"
sys.path.append( PYMOL_PATH )
import pymol
def make_image( infile, outfile ) :
网易邮箱
Hi Chemyang,
Your issue was caused by the definition of "-OH(phenol)", I think. If you
define this pattern as "cO", the atom 3 will be matched since it is the
aromatic carbon bond to an oxygen. I guess you just wanted to match exactly
the oxygen and restrict it with "bonding
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