Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-22 Thread Maciek Wójcikowski
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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Janusz Petkowski
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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Janusz Petkowski
] 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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Maciek Wójcikowski
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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Janusz Petkowski
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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Maciek Wójcikowski
> > 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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Janusz Petkowski
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

Re: [Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

2017-01-21 Thread Maciek Wójcikowski
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