Just wondering how i can calculate molecular descriptors for heavy metal complexes for example vitamin b12 contains a cobalt in its structure? Using MOE software as far as i am aware as soon as i wash the molecules it will remove the heavy metal leaving the structure without the metal which i would like to keep! I know people in the literature often remove compounds like these in their datasets but was wondering if it is actually possible to include them and calculate descriptors for the complex as a whole. Thanks for any thoughts, comments, suggestions! Danielle
Hi Danielle,
You may want to have a look at the CORAL software developed by Andrey Toropov along with an example article where they used the software to perform QSPRs of enthalpies of formation of organometallic compounds (see link below).
Hope this helps.
Best regards,
Chanin
http://www.insilico.eu/coral/SOFTWARECORAL.html
http://link.springer.com/article/10.1007%2Fs10910-013-0177-0
Dear Danielle,
you should have a look at Dragon software (https://chm.kode-solutions.net/products_dragon.php). Dragon is one of the most used software for molecular descriptors calculation. The new version of Dragon (Dragon 7) has no limitations on metal complexes.
Besr regards,
Andrea
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