ter.ged...@gmail.com]
> *Sent:* Saturday, January 21, 2017 3:44 PM
> *To:* Janusz Petkowski; Maciek Wójcikowski
>
> *Cc:* rdkit-discuss@lists.sourceforge.net
> *Subject:* Re: [Rdkit-discuss] adding custom number of explicit H to
> specified non-hydrogen atoms
>
> Looks like
ay, January 21, 2017 3:11 PM
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
Cześć,
Following code will add Hs to atoms 2,3,4. These are the usual
]
Sent: Saturday, January 21, 2017 3:46 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
Which RDKit version do you have?
"print rdkit.__version__"
Pozdrawiam, | Be
cikowski.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
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.Mol
>
> Janusz Petkowski
> --
> *From:* Maciek Wójcikowski [mac...@wojcikowski.pl]
> *Sent:* Saturday, January 21, 2017 5:35 AM
> *To:* Janusz Petkowski
> *Cc:* rdkit-discuss@lists.sourceforge.net
> *Subject:* Re: [Rdkit-discuss] adding custom
it-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
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
2017-01-20 23:21 GMT+01:00 Janusz Petkowski
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