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.
- RDKit Release > 2021
- NetworkX
- Matplotlib
- python > 3.8
See AUTHORS.md
Furui K, Ohue M. Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation. arXiv preprint, 2304.04713, 2023.