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OpenTox workshop activities, SETAC Africa, Buea

Posted by Barry Hardy at May 31, 2011 07:44 AM |

Page for notes and files used in our workshop activities here today

We will make use of OpenTox applications today including ToxPredict, ToxCreate and Ambit which are available to run locally as a Virtual Applicance.

The Bioclipse workbench interoperating with OpenTox is also available.

SMILES

1)     2-Nitro Aniline: Nc1ccccc1N(=O)O

2)     Benzidine: Nc1ccc(cc1)c2ccc(N)cc2 

3)     Excoecarin: CC1(C2CCC3(C(C2(CCC1=O)C)CCC(O3)(C)C4CO4)C)C

(Upload the CML file Excoecarin1.cml)

Try the substructure O1CC1C2(OC3(C)(CCC4C(C)(C)CCCC4(C)(C3(CC2))))(C)

4)

CC1CCCC(C#N)N1C(CO[Si](C)(C)C)C2=CC=CC=C2

 

Files

Initialise Script for final step in Virtual Appliance installation.

methylnitrosamine.sdf

phthalates.sdf

Excoecarin1.cml

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