• License: MIT
• Home: https://github.com/OpenFreeEnergy/Lomap
• Development: https://github.com/OpenFreeEnergy/Lomap
• Documentation: https://lomap.readthedocs.io/en/latest/
• 75337 total downloads
• Last upload: 7 days and 23 hours ago

Description

Lead optimization mapper (LOMAP) is an automated algorithm to plan efficient relative free energy calculations between potential ligands within a substantial of compounds. The original LOMAP code was mainly based on commercial APIs such as OpenEye and Schrodinger. The aim of this project is to develop a new version of LOMAP based on free avalaible APIs such as RDKit offering the scientific community a free tool to plan in advance binding free energy calculations.