atom-mapping

There are 0 repository 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).

  chemistryreactionsrxnatom-mappingsmilestransformer
  Language:Python 276

• OpenFreeEnergy / kartograf

  This is an package contains tools for setting up hybrid-topology FE calculations

  atom-mappingfree-energy-calculationshybrid-topologypythonopenfe
  Language:Python 19

• DanaResearchGroup / AM3DB

  3D Atom Mapping Database

  3datom-mappingkinetics
  Language:Python 1