Archived: development moved to https://github.com/denoptim-project/dnptools

DENOPTIM's Python tools (dnptools)

Repository for python utilities related with DENOPTIM: the software for De Novo OPTimization of In/organic Molecules (see https://github.com/denoptim-project/DENOPTIM).

Tools

Here is an overview of the tools included here:

• scoringservice run a socket server that provides scores to DENOPTIM's SocketProvidedDescriptor. The sever allows ultra-fast communication between DENOPTIM and cheminformatics tools written in python.

Install

The package is available on pypi and conda.

TODO: write commands to install dnptools

Acknowledgments

The Research Council of Norway is acknowledge for funding.