NEWS

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RxnSim 1.0.4 (2023-07-19)

• Implemented ms.compute.PCA for chemical space exploration based on a PCA on fingerprints.

RxnSim 1.0.2 (2017-06-20)

• Patched to match changes in cdk v2.0.

RxnSim 1.0.1 (2015-04-08)

• Updated Rhea database to v.60. Opitimized similarity computations.