RxnSim-package |
Functions to compute chemical reaction and molecular similarity |
ms.compute |
Computes Similarity of Molecules |
ms.compute.PCA |
Computes Similarity of Molecules |
ms.compute.sim.matrix |
Computes Similarity of Molecules |
ms.mask |
Masks a Sub-structure in Input Molecule or Reaction |
rs.clearCache |
Clears Fingerprint Cache |
rs.compute |
Computes Similarity of Reactions |
rs.compute.DB |
Computes Similarity of Reactions |
rs.compute.list |
Computes Similarity of Reactions |
rs.compute.sim.matrix |
Computes Similarity of Reactions |
rs.makeDB |
Converts Text File to Reaction Database |
rs.mask |
Masks a Sub-structure in Input Molecule or Reaction |
RxnSim |
Functions to compute chemical reaction and molecular similarity |
rxnsim |
Functions to compute chemical reaction and molecular similarity |