Hello Dimitri,
Yes, I do have explicit hydrogen throughout entire process.
Thank you for the tip. I will check out the link.
Bin
Original Message
Subject: Re: [Rdkit-discuss] How to find the idx of hydrogens bonded to a
specific atom
Local Time: October 14, 2016 2:26
Hello Paul,
I will take a look at your code. Thank you.
Original Message
Subject: Re: [Rdkit-discuss] How to find the idx of hydrogens bonded to a
specific atom
Local Time: October 14, 2016 1:12 AM
UTC Time: October 13, 2016 5:12 PM
From: pems...@mrc-lmb.cam.ac.uk
To:
On 10/13/2016 12:12 PM, Paul Emsley wrote:
> Are you sure? I use HasSubstrMatch to match hydrogens.
Perhaps this
http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg05897.html
may be useful?
If OP's looking at crystal structures, they're likely dealing with pdb
data model where
On 13/10/2016 05:04, Bin Song wrote:
> Hello everyone,
>
> A new user of Rdkit and new subscriber of the mailing list reporting here.
>
> I have a question to ask, as stated in the subject. I have googled and
> consulted the
> documentation of rdkit, but found no answer. Basically, I want to run
Hello everyone,
A new user of Rdkit and new subscriber of the mailing list reporting here.
I have a question to ask, as stated in the subject. I have googled and
consulted the documentation of rdkit, but found no answer. Basically, I want to
run a search with a smarts string on my molecule. I
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