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.