search

opensourceantibiotics / murligase

Everything to do with the Mur Ligase Project
29 stars 6 forks source link

CompChem Tools #5

Open drc007 opened 5 years ago

drc007 commented 5 years ago

I've started a page for Open Source CompChem tools for the project.

Whilst there are number of Open Source computational toolkits and command-line tools they often present a step learning curve for new users. In an effort to provide a simpler environment to access these tools this page will highlight a series of Jupyter notebooks that users can use to run key computational studies that might be undertaken in a drug discovery project.

https://github.com/opensourceantibiotics/murligase/wiki/CompChem-Tools

drc007 commented 5 years ago

So far there are two jupyter notebooks.

A Jupyter Notebook to aid Docking to MurD protein A Jupyter Notebook to access structures and data from the master worksheet