ChIN简介页:如何将化合物的InChI码转为结构图
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如何将化合物的InChI码转为结构图

【问题】
     From: Tony Yuan
To: CHMINF-L@LISTSERV.INDIANA.EDU
Date: Thursday, July 27, 2006,11:08:15 PM
Subject: [CHMINF-L] InChI/emolecules

I just wonder if there any program can convert an InChI into a picture.
I know IUPAC has something which can convert structures into InChI.

Thanks,
-Tony

【解决途径】
     From: Alan Wood
To: CHMINF-L@LISTSERV.INDIANA.EDU
Date: Thursday, July 27, 2006,11:34:02 PM
Subject: [CHMINF-L] InChI/emolecules

Yes. BKchem can do this, with some limitations.



So can ACD/ChemSketch:



Alan Wood
------------------------------------------------------------------------
From: "D. Tchekhovskoi"
Date: Thu, 27 Jul 2006 12:45:02 -0400
To: inchi-discuss@lists.sourceforge.net
Subject: Re: [InChI-discuss] [TYuan@CAMBRIDGESOFT.COM: Re: [CHMINF-L]
InChI/emolecules]

As far as I know, InChI->Structure conversion is available:

1) ACD/ChemSketch since version 9, see:
http://sourceforge.net/mailarchive/forum.php?thread_id=10444290&forum_id=45166

2) A free converter created by Beda Kosata:
http://www.inchi.info

3) The InChI version 1 software version 1.01 (soon to be officially
released) provides InChI to 0D structure conversion (no coordinates means
no picture).

Regards

Dmitrii
----------------------------------------------------------------------
From: Cristian Bologa
To: CHMINF-L@LISTSERV.INDIANA.EDU
Date: Friday, July 28, 2006,12:53:21 AM
Subject: [CHMINF-L] InChI/emolecules

Hi Tony,

If you want to convert a limited number of InChI-s to images and do not
want to install any additional software to your computer, you can use
the PubChem Structure Editor at

http://pubchem.ncbi.nlm.nih.gov/search/

Just Copy/Paste your InChI in the "Search SMILES, InChI, CID or
Formula:" field, click the "Sketch" button, and then you can "Export"
the structure to different chemical and image file formats (including
png, gif, wmf, svg and eps)

Regards,
Cristian
-----------------------------------------------------------------------
From: Ihlenfeldt, Wolf-dietrich (NIH/NLM/NCBI) [C]
To: CHMINF-L@LISTSERV.INDIANA.EDU
Date: Friday, July 28, 2006,1:05:49 AM
Subject: Re: [CHMINF-L] InChI/emolecules

The CACTVS toolkit (www.xemistry.com/academic) supports both InChI
encoding and decoding.

This toolkit is also used to implement the Web-based PubChem sketcher
(http://pubchem.ncbi.nlm.nih.gov/edit/). You can paste (ctrl-v) an InChI
string into the drawing area (drawing area needs to have focus, delete
any spurious atom you might enter when you click into it to obtain focus
with right mouse click) and you will immediately see a 2d sketch which
can be exported in numerous formats.

The GUI CACTVS sample tools in the academic distribution (csed, csbr)
also support pasting of InChI strings for immediate analysis. They also
read and write multi-record InChI files with and without AuxInfo data.
-----------------------------------------------------------------------
From: Harry Gottlieb
To: CHMINF-L@LISTSERV.INDIANA.EDU
Date: Friday, July 28, 2006,6:56:48 AM
Subject: [CHMINF-L] InChI/emolecules

Hi Wendy,
Thanks for sending the item out to the list. Is the content intended for anything other than the vendor's website, e.g. for an IUPAC purpose? Lack of a substructure search engine that uses InChIs is an unspoken issue in the item.

I'd suggest a few adjustments on the present content:

Rather than the repeating "=OH" off a side-chain at C-16 of a steroid, "=O" should appear.

In "QVR BG CG DG EG FG = C7HCl5O2 Pentachlorbenzoate"
a better name might be "Pentachlorobenzoic acid" or "2,3,4,5,6-Pentachlorobenzoic acid."

The paper cites as a pragmatic SMILES advantage, "to count the number of
molecules containing aliphatic nitrogen in a SMILES file" using "grep N http://www.daylight.com/dayhtml_tutorials/languages/smiles/index.html suggests that
"n1ccccc1
or
N1=CC=CC=C1"
are both valid. The latter's "N" is not aliphatic, though it may appear so to grep.

Beyond the three mentioned, there's a fourth important naming system -- generic names. An example, "aspirin" in the common name category might better fit in the generic names category, perhaps being replaced by "acetone" or "baking soda."

Thanks again for the link,
Harry
------------------------------------------------------------------------
From: Wolf-D. Ihlenfeldt
To: CHMINF-L@LISTSERV.INDIANA.EDU
Date: Friday, July 28, 2006,7:32:01 AM
Subject: [CHMINF-L] InChI/emolecules

This is not correct - there is such a system. You can perform substructure
and full-structure searches with InChI on the PubChem system
(pubchem.ncbi.nlm.nih.gov). The PubChem structure search facilities are
based on the CACTVS cheminformatics toolkit, which fully supports the import
of InChIs to build its structure search files, and the use of InChI as
structure query input.

W. D. Ihlenfeldt
Xemistry GmbH
wdi@xemistry.com

【相关链接】
  CACTVS 系统 (面向化学信息分析、管理、计算和可视化的分布式客户机/服务器系统)
  NIST化学数据库产品及其最新更新
  PubChem (有机小分子生物活性数据)
  World Wide Molecular Matrix (化合物结构格式转换如将mol, cml, SDF转为InChI)
  将SMILES/InChI/Mol file转为2D化学结构图


Summary by 李晓霞 on 2006-07-28

Last updated by 李晓霞 on 2006-07-28

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