Package: RxnSim 1.0.4

RxnSim: Functions to Compute Chemical and Chemical Reaction Similarity

Methods to compute chemical similarity between two or more reactions and molecules. Allows masking of chemical substructures for weighted similarity computations. Uses packages 'rCDK' and 'fingerprint' for cheminformatics functionality. Methods for reaction similarity and sub-structure masking are as described in: Giri et al. (2015) <doi:10.1093/bioinformatics/btv416>.

Authors:Varun Giri [aut, cre]

RxnSim_1.0.4.tar.gz
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RxnSim.pdf |RxnSim.html✨
RxnSim/json (API)
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Peer review:

Bug tracker:https://github.com/varungiri/rxnsim/issues

On CRAN:

11 exports 2 stars 0.84 score 8 dependencies 15 scripts 217 downloads

Last updated 1 years agofrom:e235374bef. Checks:OK: 7. Indexed: yes.

Exports:ms.computems.compute.PCAms.compute.sim.matrixms.maskrs.clearCachers.computers.compute.DBrs.compute.listrs.compute.sim.matrixrs.makeDBrs.mask

Dependencies:data.tablefingerprintiteratorsitertoolspngrcdkrcdklibsrJava