If you copy the relevant data file (psa.txt) to a local directory and edit it, then the TPSA can be computed however you wish.
- Noel On 6 January 2012 10:38, Pascal Muller <pascal.jm.mul...@gmail.com> wrote: > Dear all, > > I just become aware that TPSA could be computed taking in account only N and > O, or N/O/P/S. I always thought that the polar surface takes all polar atoms > in account... > > I think that OpenBabel takes all atoms in account, but it seems that > "correlation of TPSA with various ADME properties is better if only > contributions from oxygen and nitrogen are used". > > http://sourceforge.net/tracker/?func=detail&aid=3015574&group_id=160139&atid=814650 > Journal of Medicinal Chemistry, 2010, Vol. 53, No. 13, p4830, > "Cheminformatic Tools for Medicinal Chemists", Muchmore et al. > > Does OpenBabel have an option for outputing PSA for N/O only? > > If you have any other references for TPSA and ADME properties correlations, > I'll be glad to hear about them. > > Regards, > Pascal > ------------------------------------------------------------------------------ > Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex > infrastructure or vast IT resources to deliver seamless, secure access to > virtual desktops. With this all-in-one solution, easily deploy virtual > desktops for less than the cost of PCs and save 60% on VDI infrastructure > costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
