MechWolf

MechWolf is a Python framework for automating continuous flow processes. It was developed as a collaboration between computer scientists, chemists, and complete novices to be used by anyone wanting to do better, faster, more reproducible flow-based science. Features include:

• Natural language description, analysis, and visualization of continuous flow networks
• Automated execution of protocols
• Full user extensibility
• Smart default settings, designed by scientists for scientists
• Extensive checking to prevent potentially costly and dangerous errors before runtime
• Natural language parsing of times and quantities
• Thorough documentation and tutorials

Installation

It's as easy as:

$ conda install -c conda-forge mechwolf

Or, to get the latest (but not necessarily stable) development branch:

$ pip install git+https://github.com/MechWolf/MechWolf.git

For more information about installation, as well as to learn about other installation options, please look at the full installation instructions.

What can MechWolf do?

A lot. Let's say you're trying to automate the production of acetaminophen, a popular pain reliever and fever reducer. The reaction involves combining two chemicals, 4-aminophenol and acetic anhydride. The basic level of organization in MechWolf are individual components, such as the vessels and pumps.

First, we define our components and create an Apparatus object to hold them:

import mechwolf as mw

# define the vessels
aminophenol = mw.Vessel("15 mL 4-aminophenol")
acetic_anhydride = mw.Vessel("15 mL acetic anhydride")
acetaminophen = mw.Vessel("acetaminophen")

# define the pumps
pump_1 = mw.Pump()
pump_2 = mw.Pump()

# define the mixer
mixer = mw.TMixer()

# same tube specs for all tubes
tube = mw.Tube(length="1 m", ID="1/16 in", OD="2/16 in", material="PVC")

# create the Apparatus object
A = mw.Apparatus()

Next, we define the connectivity of the Apparatus with add(). add() expects three arguments, from_component, to_component, and tube (in that order). First, we connect aminophenol to pump_1 via tube:

A.add(from_component=aminophenol, to_component=pump_1, tube=tube)

Note that the keyword arguments are optional:

A.add(acetic_anhydride, pump_2, tube)

Since from_component is a list, both pump_1 and pump_2 will be connected to mixer.

A.add([pump_1, pump_2], mixer, tube)

Finally, connect mixer to the output vessel, acetaminophen:

A.add(mixer, acetaminophen, tube)

Then we define a Protocol and run it:

# create the Protocol object
P = mw.Protocol(A, name="acetaminophen synthesis")
P.add([pump_1, pump_2], duration="15 mins", rate="1 mL/min")

# execute the Protocol
P.execute()

That's it! You can do this and a whole lot more with MechWolf. To learn more, take a look at the docs.

Documentation

The documentation website is accessible here.

License

GPLv3 (summary).

Citation

Will go here.