Thursday, 12 September 2019

Talk about making a hash of a molecule

At the recent ACS meeting in San Diego, I presented a talk entitled:
Making a hash of it: The advantage of selectively leaving out structural information

Firstly, this is an overview of a general technique for solving a wide range of cheminformatics problems; namely, the calculation and comparison of hashes of molecules to find duplicates with respect to some structural property of interest.

It also introduces MolHash to the world, a command-line application from NextMove Software which is freely available from GitHub (*).

* If you don't fancy compiling it yourself, you may find Matt Swain's conda version useful.

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