[Open Babel] mol2 generation partial charges model bug

2013-10-23 Thread Francois Berenger
On 09/18/2013 12:32 PM, Geoffrey Hutchison wrote: >> What is the default model used to compute the partial charges? > > Gasteiger. The mol2 output actually will say this. > >> Is there a way to control which one to use? > > > Of course: > > obabel --partialcharge MMFF94 … > > obabel -L charges # gi

Re: [Open Babel] mol2 generation partial charges model

2013-09-17 Thread Geoffrey Hutchison
> What is the default model used to compute the partial charges? Gasteiger. The mol2 output actually will say this. > Is there a way to control which one to use? Of course: obabel --partialcharge MMFF94 … obabel -L charges # gives a list of the installed charge models Hmm, this needs to go i

[Open Babel] mol2 generation partial charges model

2013-09-17 Thread Francois Berenger
Hello, What is the default model used to compute the partial charges? Is there a way to control which one to use? For example: babel -isdf toto.sdf -omol2 toto.mol2 -ff SOMETHING Thanks, F. -- LIMITED TIME SALE - Full