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LillyMol

Value Proposition

LillyMol is a Cheminformatics toolset designed to support drug discovery. It contains tools that have been found to be useful in drug discovery, together with an underlying C++ library all made available via a permissive license.

Being C++ LillyMol is usually fast.

LillyMol does not attempt to address all the important tasks needed for Cheminformatics. It was developed in a heterogenous environment where a great variety of open source and commercial tools were available. Where good or excellent tools already existed, LillyMol made no attempt to replicate that.

LillyMol is a command line, file based processing set. It works very naturally with system parallel processing tools since many large scale Cheminformatics problems are quite pleasingly parallel and are amenable to processing in sharded form. It also works well with pipelined command processing, where the output from one command is fed to the next command, thereby taking advantage of the multi-core environments that today are ubiquitous.

Since all LillyMol tools are built on a common code base, tools tend to have common arguments and behaviours.

Integration with languages such as Julia and Python is possible, and prototypical implementations have been done. As time allows work will continue on that area.

The main value drivers for LillyMol include

  • Many tools designed for drug discovery.
  • New concepts for substructure searching.
  • Novel means of reaction enumeration.
  • A very flexible environment for similarity searching.
  • High performance similarity searching.

I/O

LillyMol uses common I/O functionality, see ... for details.