['TPSA', 'HBD', 'nF', 'logP', 'MW', 'tbonds', 'bonds', 'atoms', 'HBA1', 'HBA2',
'sbonds', 'dbonds', 'MR', 'abonds']
They can be used from any language. E.g. from Python...
>>> import pybel
>>> print pybel.readstring("smi", "CC").calcdesc(["MW", "bonds"])
{'MW': 30.069040000000001, 'bonds': 1.0}
- Noel
On 10 November 2011 11:29, Vasanthanathan Poongavanam
<[email protected]> wrote:
> Hi
>
> i am new to openbabel-script, i would like to know if the openbabel
> descriptors can be calculated using any scripting language, and how many
> descriptors can be calculated ?
>
> best regards
>
> Nathan
>
> -----------------------------------------------
> Poongavanam Vasanthanathan, M.Pharm., PhD
> PostDoc, Pharmacoinformatics Research Group
> Department für Medizinische / Pharmazeutische Chemie
> Universität Wien
> Althanstraße 14
> 1090 Wien
> T: +431427755112
> F: +43142779551
> --------------------------------------
>
>
> ------------------------------------------------------------------------------
> RSA(R) Conference 2012
> Save $700 by Nov 18
> Register now
> http://p.sf.net/sfu/rsa-sfdev2dev1
> _______________________________________________
> OpenBabel-scripting mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
>
------------------------------------------------------------------------------
RSA(R) Conference 2012
Save $700 by Nov 18
Register now
http://p.sf.net/sfu/rsa-sfdev2dev1
_______________________________________________
OpenBabel-scripting mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
