costcalc2¶
A Chemical Synthetic Route Cost Calculation Package¶
Welcome to the costcalc2 documentation. This Python3 package provides tools for calculating the overall raw material costs (RMCs) and PMI for chemical synthetic routes of arbitrary complexity.
There is a companion web application that can be used to run these cost calculations without writing any Python code. (Note: because of how the app is currently hosted, the web app may be slow to load.) Because the web application is the likely first entry point for new users looking to use this tool, the first section below will provide details on creating properly formatted materials and reactions tables in Excel, which can then be uploaded and processed in the web app. The second section will describe how to interpret the output table from these calculations.
Subsequent sections will be geared towards users that are interested in coding the cost calculations directly in Python. This provides more flexibility in the specifics of the user input/output and access to additional features that are not implemented in the web application.
Installation¶
The costcalc2 package can be installed using either pip
$ pip install costcalc2
or conda
$ conda install -c rnelsonchem costcalc2