van der Waals volume algorithm

What algorithm is used by ChemAxon MarvinSketch 5.5 to calculate the van der Waals molecular volume? Is there a literature reference to the method? Thank you.

Hi,

The van der Waals Volume calculation is a quite simple algorithm, we have not planned to publish a whitepaper on the topic. However the results are thoroughfully tested by ourself and our users.

It consists of the following main steps:

1. generates 3D structure if the input structure is in 2D.


2. places spheres with van der Waals radius on the atomic centers


3. sums the volume of this spheres


4. if two atom is in covalent bond calculates the volume of the two overlapping spheres and substract this from the total sum.

If you wish to reference this method in a your publication please use the following format:

Calculator Plugins


"Calculator Plugins were used for structure property prediction and
calculation, Marvin n.n.n (insert version number), 200n (insert year of
version release), ChemAxon (http://www.chemaxon.com)"

Regards,

Adrian