Re: [Open Babel] ligand surface area/ volume calculation

> Is there a way to calculate accessible surface area (ASA) or > solvent-accessible surface area (SASA) or van der Waals Volume in OpenBabel At the moment, no. I believe ChemKit, among other toolkits does allow this: http://wiki.chemkit.org/Features Hope that helps, -Geoff -

[Open Babel] ligand surface area/ volume calculation

Is there a way to calculate accessible surface area (ASA) or solvent-accessible surface area (SASA) or van der Waals Volume in OpenBabel for a given ligand 3D conformation. Topological polar surface area (TPSA) is a predicted 2D property, while I am looking for something 3D. Thanks. -- Vie