(The openbabel-scripting list is closed. I'm ccing to openbabel-discuss instead.)
Yep, the 'boolean descriptors' are not really intended for use in this way, but rather for filtering (via --filter). There's no reason it shouldn't work, but right now it doesn't. In short, I don't think you can access the value of this descriptor from Python. You could try calculating the number of Lipinski failures yourself of course. I think I have an example of this in the Pybel paper. - Noel On 13 February 2013 08:36, Quentin Delettre <[email protected]> wrote: > Dear openbabel scripting list, > > I was trying in a script to compute the descriptor known as lipinski > rule of five or 'L5' but the result is not a number. I know that would > be a boolean normally. How to get it right? > > FI i use : > > lipinski = molecule.calcdesc(['L5']) > > > > Thanks > > ------------------------------------------------------------------------------ > Free Next-Gen Firewall Hardware Offer > Buy your Sophos next-gen firewall before the end March 2013 > and get the hardware for free! Learn more. > http://p.sf.net/sfu/sophos-d2d-feb > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting On 13 February 2013 08:36, Quentin Delettre <[email protected]> wrote: > Dear openbabel scripting list, > > I was trying in a script to compute the descriptor known as lipinski > rule of five or 'L5' but the result is not a number. I know that would > be a boolean normally. How to get it right? > > FI i use : > > lipinski = molecule.calcdesc(['L5']) > > > > Thanks > > ------------------------------------------------------------------------------ > Free Next-Gen Firewall Hardware Offer > Buy your Sophos next-gen firewall before the end March 2013 > and get the hardware for free! Learn more. > http://p.sf.net/sfu/sophos-d2d-feb > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting ------------------------------------------------------------------------------ Free Next-Gen Firewall Hardware Offer Buy your Sophos next-gen firewall before the end March 2013 and get the hardware for free! Learn more. http://p.sf.net/sfu/sophos-d2d-feb _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
