Here it is.
http://zhanglab.ccmb.med.umich.edu/EDTSurf/
Josh
From: Paolo Tosco [mailto:paolo.to...@unito.it]
Sent: 18 August 2016 10:16
To: Campbell J.E.
Subject: Re: [Rdkit-discuss] Polar surface areas
Dear Josh,
I have used EDTSurf in the past to compute surface areas.
http
...@gmail.com]
Sent: 18 August 2016 10:03
To: Campbell J.E.
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Polar surface areas
Hi Josh,
Adrian already answered about the 2D version of the TPSA that's available in
the RDKit.
I suspect, however, that you're more interest
Hi RDKitters,
I'd like to be able to calculate polar surface areas on some molecules using
RDKit as a torsion changes. I've dug into the code and found the MolSurf.py and
some of the functions but as I understand it these are mostly for a 2Dish
representation of the molecule. So what's the best
Hi Hitesh
I use the PropertyMol object to save molecules with properties, setting a
property for a molecule is fairly simple,
m.SetProp("_Name",”mol_name")
for m in mol_lst:
pm = AllChem.PropertyMol(m)
pm.SetProp("_Name", name)
pm.SetProp("_Energy", None)
: n1ccc2nc3cc4cc5ccncc5cc4nc3nc2c1 =
c1ccncc1 + rest of molecule.
Josh
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 10 December 2014 02:41
To: Campbell J.E.
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Chopping and recombining molecules
Hi Josh,
This looks like it might be doable, but
Hi rdkit users,
I have some linear ring molecules (such as pentacene, anthracene etc) with
various substitutions that I want to fragment into individual rings and
recombine as a new molecule. What's the best way to do this in rdkit? I've been
trying to use EditableMol but I can't access all the
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