: 09 October 2019 14:40
To: Maciek Wójcikowski <mailto:mac...@wojcikowski.pl> ;
Greg Landrum <mailto:greg.land...@gmail.com>
Cc: RDKit Discuss <mailto:rdkit-discuss@lists.sourceforge.net>
Subject: Re: [Rdkit-discuss] Inchi which flavour??
Hi Macjek and Mike,
If I un
a file, only errors seem to find their way to my files.
Usually Warnings about stereochemistry don’t get captured. Anyone see
this, I’m guessing it’s the same for failed InChI’s too?
Thanks,
mike
*From:*Scalfani, Vincent
*Sent:* 09 October 2019 14:40
*To:* Maciek Wójcikowski ; Greg Landrum
*Cc:
; Greg Landrum
*Cc:* RDKit Discuss
*Subject:* Re: [Rdkit-discuss] Inchi which flavour??
Hi Macjek and Mike,
If I understand your question correctly, you can specify InChI option
parameters when calculating InChIs. Here is an example:
m = Chem.MolFromSmiles('CCC1=CN=C(NC1=O)NC
it’s the same for failed InChI’s too?
Thanks,
mike
From: Scalfani, Vincent
Sent: 09 October 2019 14:40
To: Maciek Wójcikowski ; Greg Landrum
Cc: RDKit Discuss
Subject: Re: [Rdkit-discuss] Inchi which flavour??
Hi Macjek and Mike,
If I understand your question correctly
.
Chem.MolToInchi(m,'/WarnOnEmptyStructure')
' '
I hope that helps.
Vin
From: Maciek Wójcikowski
Sent: Wednesday, October 9, 2019 3:41 AM
To: Greg Landrum
Cc: RDKit Discuss
Subject: Re: [Rdkit-discuss] Inchi which flavour??
Mike,
On top of what Greg said what might be particularly useful
Mike,
On top of what Greg said what might be particularly useful is an options
parameter where you can pass some non default params to InChI call.
śr., 9 paź 2019, 07:22 użytkownik Greg Landrum
napisał:
> Hi Mike,
>
> The InChI API itself is not exposed. The contents of the module are in the
>
Hi Mike,
The InChI API itself is not exposed. The contents of the module are in the
documentation along with some explanations of how to call it:
http://rdkit.org/docs/source/rdkit.Chem.rdinchi.html
If something is missing there, please let us know.
-greg
On Tue, Oct 8, 2019 at 5:20 PM wrote:
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