Czesc again,
Many thanks for the code snippet. I thought that I use it wrongly, I previously
tried to use it exactly like you wrote, but I always got an error back. I think
that maybe I am missing a module? I copied your snippet and tried to use it and
got the same error
m1 = Chem.MolFromSmiles('c1ccccc1')
m1 = Chem.AddHs(m1, onlyOnAtoms=(2,3,4))
print Chem.MolToSmiles(m1)
The error is below:
m1 = Chem.AddHs(m1, onlyOnAtoms=(2,3,4))
Boost.Python.ArgumentError: Python argument types in
rdkit.Chem.rdmolops.AddHs(Mol)
did not match C++ signature:
AddHs(class RDKit::ROMol mol, bool explicitOnly=False, bool addCoords=False)
It looks like RDkit does not recognize the onlyOnAtoms function?
Thanks again for all your help!
Janusz
________________________________
From: Maciek Wójcikowski [mac...@wojcikowski.pl]
Sent: Saturday, January 21, 2017 3:11 PM
To: Janusz Petkowski
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] adding custom number of explicit H to specified
non-hydrogen atoms
Cześć,
Following code will add Hs to atoms 2,3,4. These are the usual RDKit indices
which you get from "Atom.GetIdx()".
In [5]: m1 = Chem.MolFromSmiles('c1ccccc1')
...: m1 = Chem.AddHs(m1, onlyOnAtoms=(2,3,4))
...: Chem.MolToSmiles(m1)
...:
...:
Out[5]: '[H]c1cccc([H])c1[H]'
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl<mailto:mac...@wojcikowski.pl>
2017-01-21 15:54 GMT+01:00 Janusz Petkowski
<jjpet...@mit.edu<mailto:jjpet...@mit.edu>>:
Czesc Maciek,
Thanks a lot for suggesting "onlyOnAtoms" option out. It looks like it is
exactly what I would need. If it is not too big of a problem would it be
possible for you to give me a simple example how to toggle that option on? I am
sorry if this question seems obvious but I am not a programmer and my python
skills are not yet advanced.
Best regards,
Janusz Petkowski
________________________________
From: Maciek Wójcikowski [mac...@wojcikowski.pl<mailto:mac...@wojcikowski.pl>]
Sent: Saturday, January 21, 2017 5:35 AM
To: Janusz Petkowski
Cc:
rdkit-discuss@lists.sourceforge.net<mailto:rdkit-discuss@lists.sourceforge.net>
Subject: Re: [Rdkit-discuss] adding custom number of explicit H to specified
non-hydrogen atoms
Hi Janusz,
AddHs has a parameter "onlyOnAtoms" which takes a list of indices of atoms to
include.
[http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolops-module.html#AddHs]
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl<mailto:mac...@wojcikowski.pl>
2017-01-20 23:21 GMT+01:00 Janusz Petkowski
<jjpet...@mit.edu<mailto:jjpet...@mit.edu>>:
Dear RDKit Community,
By default H atoms are not explicit in the molecular graph and because of that
the substructure matching is ignoring them when searching for substructures. It
is possible to use Chem.AddHs(mol) to add explicit hydrogens to all atoms in
the molecule and then perform substructure matching but is it possible, in
RDkit, to add explicit hydrogens specifically to atoms of choice instead to all
of them?
So let's say if I do:
m1 = Chem.MolFromSmiles('C=C')
m1_H = Chem.AddHs(m1)
print m1_H.GetNumAtoms()
print Chem.MolToSmiles(m1_H)
The result is:
>>> 6
>>> [H]C([H])=C([H])[H]
What if I would like to add only one (1) explicit hydrogen atom to a specific
non-hydrogen atom (let's say m1.GetAtomWithIdx(0). In that case I would want to
have:
print m1_H.GetNumAtoms()
print Chem.MolToSmiles(m1_H)
>>> 3
>>> [H]C=C
I tried to use the following method: m1.GetAtomWithIdx(0).SetNumExplicitHs(1)
which correctly adds an explicit H to C=C molecule but somehow I cannot convert
it to smiles with this one additional explicit H added or subsequently use for
substructure matching.
At the end I would like to do a substructure matching where the following query
structures:
[H]C=C or [H]C=CC match the following molecule:
[H]C(=C([H])C([H])([H])[H])C([H])([H])[H]
but at the same time those query structures: [H]C=C([H])[H] or [H]C([H])=CC do
not match [H]C(=C([H])C([H])([H])[H])C([H])([H])[H]
PS. Of course, the structure [H]C([H])=C([H])[H] converted from C=C using
Chem.AddHs(mol) will not be matched onto
[H]C(=C([H])C([H])([H])[H])C([H])([H])[H] which is correct.
Thank you very much for your help,
Best regards,
Janusz Petkowski
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