atom-mapping

There are 4 repositories under atom-mapping topic.

rxn4chemistry/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
Language:Python289 11 3168
OpenFreeEnergy/kartograf
This package contains tools for setting up hybrid-topology FE calculations
Language:Python25 6 242
neo-chem-synth-wave/atom-to-atom-mapping
The chemical reaction compound atom-to-atom mapping project.
Language:Python2 1 00
DanaResearchGroup/AM3DB
3D Atom Mapping Database
Language:Python1 2 01