Re: [Open Babel] mol2 generation partial charges model

> 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

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

[Open Babel] Monte Carlo VdW Volume Estimation (Pybel)

We recently published a paper where we needed reasonably accurate estimations of the van der Waals volume of molecules. I'm attaching a contributed script that does this by Monte Carlo (i.e., determination of an enclosing box, picking random points and determining the ratio of the volume between