|
From now on we will add the InChI name(http://www.iupac.org/inchi/)
and key (http://www.iupac.org/inchi/release102.html)to
the SDFiles. The InChI Name was developed first, but this can be
quite long. The InChI code was developed so search engines can
index it. This is shorter and also unique. The advantage will be
that the structures will be searchable by Google in the future.
We also have in the InChI code fairly short
unique description of the structure, and can one day rely on
this code instead of on the fairly large SDFiles. There are
already programs that can create InChI names from structures and
can create structures from InChI names, see picture below . We
have no program yet, that can create structures from InChI key.
But this will come.
We will be one of the first suppliers using this
code. We have acquired the software from Xemistry GmbH. This
code is very good and handles complex stereochemistry.
We plan to
provide the InChI information in csv
files. These are simple tables of Compound_ID and InChI key, InChI
Name, indication if the compound is a building block, and
comments and can be
searched with any editor.
Compound_ID
InChIKey
AKA-000001 InChIKey=VFUDMQLBKNMONU-UHFFFAOYAG
AKA-000002 InChIKey=MZYDBGLUVPLRKR-UHFFFAOYAO
AKA-000003 InChIKey=DVNOWTJCOPZGQA-UHFFFAOYAK
AKA-000004 InChIKey=ZVFQEOPUXVPSLB-UHFFFAOYAE
AKA-000005 InChIKey=IYZMXHQDXZKNCY-UHFFFAOYAA
AKA-000006 InChIKey=VIZUPBYFLORCRA-UHFFFAOYAF
Presently, we removed these csv files from
the Internet due to space limitations. If you are interested to
receive the files, please send us an
email.
You can use
Symyx Draw (free-of-charge
for academia and private use) to generate structures from InChI
names and vice versa. |
Compounds that are on stock can be delivered in less than 2
weeks after we have received your order. Even if the compounds are on stock it
takes some time to get them through custom procedures, which are sometimes time
consuming. This is the reason that it takes sometimes two weeks.
|
Use Isentris
Personal Edition to build your own subsets. Building databases
with Isentris Personal Edition is automatic by importing an
SDFile.
Please contact your local Symyx representative for ordering Isentris Personal
Edition. AKos GmbH is your Symyx representative in German speaking Switzerland,
Austria, Munich area and former East Germany, and every country East and South
from Vienna until Kazakhstan and Egypt. |
