Re: [BlueObelisk-discuss] First BlueObelisk article now OpenAccess

2022-01-19 Thread Robert Hanson via Blueobelisk-discuss
yeah -- well, Happy New Year 2022!  Seems I picked up and replied to a
message from 2015!!! NO idea how that happened.


On Mon, Jan 17, 2022 at 11:58 PM Egon Willighagen <
egon.willigha...@gmail.com> wrote:

>
>
> On Tue, 18 Jan 2022 at 06:53, Robert Hanson via Blueobelisk-discuss <
> blueobelisk-discuss@lists.sourceforge.net> wrote:
>
>> Great idea!
>>
>
> Okay, no idea where this message is coming from :)
>
> It was indeed a great idea (imho). The first Blue Obelisk paper (
> https://pubs.acs.org/doi/10.1021/ci050400b) has had a CC-BY license for
> almost 7 years now:
> https://sourceforge.net/p/blueobelisk/mailman/message/33816652/ (thx to
> funding by Chris).
>
> Egon
>
> --
> 
> BiGCaT received a NWO Open Science grant to support our research into
> interoperability of biological data and knowledge:
> https://www.nature.com/articles/d41586-021-03418-1 and
> https://www.nwo.nl/en/researchprogrammes/open-science/open-science-fund/open-science-fund-2021-awarded-grants
>
> -
> E.L. Willighagen
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Twitter/Mastodon: @egonwillighagen <https://twitter.com/egonwillighagen>
>  / @egonw <https://scholar.social/@egonw>
> Homepage: http://egonw.github.io/
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: https://www.zotero.org/egonw
> ORCID: -0001-7542-0286 <http://orcid.org/-0001-7542-0286>
> ImpactStory: https://impactstory.org/u/egonwillighagen
>


-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

*We stand on the homelands of the Wahpekute Band of the Dakota Nation. We
honor with gratitude the people who have stewarded the land throughout the
generations and their ongoing contributions to this region. We acknowledge
the ongoing injustices that we have committed against the Dakota Nation,
and we wish to interrupt this legacy, beginning with acts of healing and
honest storytelling about this place.*
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[BlueObelisk-discuss] Fwd: case #CAS-843334-G6D6X8: PubChem Question - https://pubchem.ncbi.nlm.nih.g... TRACKING:000412000010244

2022-01-19 Thread Robert Hanson via Blueobelisk-discuss
Does anyone know a way to help PubChem fix/update OECHEM toolkit to
properly create cumulene 3D structures? (allene is planar). Is this just a
version issue?

Bob


-- Forwarded message -
From: NLM Support 
Date: Wed, Jan 19, 2022 at 12:23 PM
Subject: Re: case #CAS-843334-G6D6X8: PubChem Question -
https://pubchem.ncbi.nlm.nih.g... TRACKING:00041210244
To: Robert Hanson 


Hi,

A follow up:

This is an issue with the OEChem toolkit adopted by PubChem workflow to
process chemical structures and to generate 3D coordinates. It has problems
with allenic structures. The team is exploring other toolkits, which will
take time. Another point - currently there is no existing mechanism to do
any manual update due to human resource constraint.

Your patience and understanding will be greatly appreciated!

Regards,

Tao Tao, PhD
NCBI User Services
https://go.usa.gov/x647S

Case Information:
Case #: CAS-843334-G6D6X8
Customer Name: Robert Hanson
Customer Email: hans...@stolaf.edu
Case Created: 1/17/2022, 1:31:27 PM

Summary: PubChem Question -
https://pubchem.ncbi.nlm.nih.gov/compound/12590904

Details:

https://pubchem.ncbi.nlm.nih.gov/compound/12590904

Allene 3d is planar; should be twisted.
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Re: [BlueObelisk-discuss] First BlueObelisk article now OpenAccess

2022-01-17 Thread Robert Hanson via Blueobelisk-discuss
Great idea!
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