ohuelab / FastLomap

Alchemical mutation scoring map

FastLomap

FastLomap has modified the Lomap algorithm to handle perturbation maps for hundreds of free energy perturbation calculations.

While Lomap checks each edge individually to satisfy constraints, FastLomap introduces a chunk check process to check whether multiple edges can be removed simultaneously.

FastLomap is tens to hundreds of times faster, and the generated graph is equivalent to that of Lomap.

Prerequisites

• RDKit Release > 2021
• NetworkX
• Matplotlib
• python > 3.8

Authors

See AUTHORS.md

Reference

Furui K, Ohue M. Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation. arXiv preprint, 2304.04713, 2023.