Why? In the last version of MarvinBeans (4), the 2 LogP are the same.
Normally, I calculate Logp with :
cxcal -N hi test.sdf logp -p 3
I try to add the option M but it doesn't work.
If I try only :
cxcalc logp -M isomer1.mol
it works but I would like to remove the id
cxcalc logp -M N hi isomer1.mol => doesn't work
Ok I find :cxcalc -N hi logp logP -M isomer1.mol -p 3
correction : cxcalc -N hi logp -M isomer1.mol -p 3
cxcalc -N hi logp -M isomer1.mol -p 3 is correct?
or cxcalc -N hi logp -M true isomer1.mol -p 3 is correct?
Both are correct. In case of [true|false] parameters true can be omitted.
I have problem with the structure joined.
cxcalc -N hi logp -M 2008-10-30_6_L.mol -p 3 => the time of calculation is too long
If i remove the "-M", the time of calculation is normal
So I remove the option M of my calculation of logP
It is a quite large molecule, and calculating the major tautomer of a large molecule takes time. Without the tautomer calculation (-M option) it is much more faster.
Anyway, it seems the tautomer calculation in this case is really slow, so we will check it.