Stars
Seamless operability between C++11 and Python
AutoDock for GPUs and other accelerators
Collective variables library for molecular simulation and analysis programs
Library for reading and writing chemistry files
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on…
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) ca…
C++ implementation of optparse (header-only fork of https://github.com/weisslj/cpp-optparse)
Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.