Hello, RDKitters!
I have an oddly specific question for you today. I am using RDKit's implemented FreeSASA feature for some contact surface area calculations. So far it's worked fine, but I'm missing a feature for setting the probe-radius for the SASA-calculations. I see that this radius is possible to specify in the original FreeSASA-build, but in RDKit, from what I have seen, it seems to be hardcoded to 1.4Å, which does makes sense for actual SASA-calculations, but is not so great for contact surface area calculations. Is it possible to change this setting in any way? And, if no, would it be likely to see this as an implemented in the future? Looking forward to hear from you! Illimar Rekand Ph.D. candidate, Brenk-lab, Haug-lab Department of Biomedicine Department of Chemistry University of Bergen _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
