Re: [Rdkit-discuss] Inchi which flavour??

2019-10-09 Thread Mike Mazanetz
<mailto:vfscalf...@ua.edu> Sent: 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??

Re: [Rdkit-discuss] Inchi which flavour??

2019-10-09 Thread Paolo Tosco
seen in stdout being sent to 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 Wójcikow

Re: [Rdkit-discuss] Inchi which flavour??

2019-10-09 Thread Paolo Tosco
ójcikowski ; 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('CCC

Re: [Rdkit-discuss] Inchi which flavour??

2019-10-09 Thread Mike Mazanetz
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

Re: [Rdkit-discuss] Inchi which flavour??

2019-10-09 Thread Scalfani, Vincent
ver, when trying this option I get the same result as above. 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 fl

Re: [Rdkit-discuss] Inchi which flavour??

2019-10-09 Thread Maciek Wójcikowski
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 >

Re: [Rdkit-discuss] Inchi which flavour??

2019-10-08 Thread Greg Landrum
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:

[Rdkit-discuss] Inchi which flavour??

2019-10-08 Thread mikem
Dear RdKit users,I was reading the inchi module docs and I couldn't find methods to call the InChI API.  Are these exposed in RDKit?  It says the default is the standard Inchi.  What happens when this conversion fails? Thanks,Mike___ Rdkit-discuss maili