From 5b12908efefe8d511114561510a5b3f707dc4d45 Mon Sep 17 00:00:00 2001 From: karolamik13 Date: Mon, 9 Oct 2023 22:07:32 +0200 Subject: [PATCH] hpb description in the main ProDy README --- README.rst | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/README.rst b/README.rst index 773b828c8..b833599bb 100644 --- a/README.rst +++ b/README.rst @@ -72,3 +72,15 @@ with ProDy. The original CE method was developed by Ilya Shindyalov and Philip Bourne. The Python version which is used by ProDy is developed by Jason Vertrees and available under the New BSD license. +Hbp module: The calculation of hydrophobic interactions, solvent accessible surface +area (SASA) and volume for each residue is using geometric methods based on the +information of the atoms in the molecule. The methods have been programmed in C++ +and can be compiled as a python module “hpb.so” which is then used by ProDy. +Files for compilation are localized at ~/prody/proteins/hpbmodule folder and +required C++ and Fortran compiler. After compilation hpb.so file can be +storage in ~/prody/proteins folder in ProDy or in the local directory which +is used to perform calulations. +C++ code was developed by Xin Cao and Fortran code by Xin Cao, Michelle H. Hummel, +Bihua Yu, and Evangelos A. Coutsias (License in ~/prody/proteins/hpbmodule +folder). Details of the method can be found in the Supplementary Material of +InSty manuscript (soon will be submited for publication). \ No newline at end of file