Reaction-network

8.3.0 · active · verified Fri Apr 17

Reaction-network is a Python package (version 8.3.0) for synthesis planning and predicting chemical reaction pathways in inorganic materials synthesis. It focuses on representing and analyzing chemical reactions, materials, and their relationships within a network structure. The library has a regular release cadence, with major versions introducing significant architectural changes.

Common errors

```
TypeError: plot_reaction_network() missing 1 required positional argument: 'network'
```
cause Attempting to use the old top-level `plot_reaction_network` function, which was removed in version 8.0.0 and replaced by a method on `ReactionNetwork` instances.

fix If your code calls `plot_reaction_network(my_network)`, change it to `my_network.plot()`.
```
TypeError: ReactionEntryGenerator.__init__() missing 1 required positional argument: 'config'
```
cause In `reaction-network` v8.0.0+, the `ReactionEntryGenerator` constructor requires a `ReactionGenerationConfig` object, which was not provided.

fix Instantiate `ReactionGenerationConfig` first, then pass it: `from reaction_network import ReactionEntryGenerator, ReactionGenerationConfig; config = ReactionGenerationConfig(); generator = ReactionEntryGenerator(config)`.
```
ModuleNotFoundError: No module named 'graphviz'
```
cause The `graphviz` Python package is not installed, which is required for plotting functionality, or the system-level Graphviz executable is missing or not in PATH.

fix Install the Python package: `pip install graphviz`. Also ensure the Graphviz executable is installed on your operating system (e.g., `sudo apt install graphviz` on Linux, `brew install graphviz` on macOS).
```
reaction_network.parser.ParseError: Invalid reaction string format: ...
```
cause The reaction string provided to `Reaction.from_string` or `ReactionParser` does not conform to the stricter parsing rules introduced in version 8.0.0.

fix Consult the official documentation for the correct syntax of reaction strings in `reaction-network` v8+ and adjust your string accordingly, paying attention to phases and coefficients.

Warnings

breaking The top-level `plot_reaction_network` utility function has been removed in version 8.0.0. Network plotting is now a method of the `ReactionNetwork` object.
Fix: Replace calls to `plot_reaction_network(my_network, ...)` with `my_network.plot(...)`.
breaking The `ReactionEntryGenerator` class constructor in v8.0.0+ now requires a `ReactionGenerationConfig` object as its primary argument. Direct instantiation without this config will raise an error.
Fix: When creating a `ReactionEntryGenerator`, instantiate `ReactionGenerationConfig` first and pass it: `config = ReactionGenerationConfig(...); generator = ReactionEntryGenerator(config)`.
gotcha For plotting reaction networks using `ReactionNetwork.plot()`, both the Python `graphviz` package (`pip install graphviz`) and the system-level Graphviz executable must be installed. The Python package alone is insufficient for rendering.
Fix: Install the Python package (`pip install graphviz`) and the system package (e.g., `sudo apt install graphviz` on Debian/Ubuntu, `brew install graphviz` on macOS, or install from graphviz.org).
breaking Version 8.0.0 introduced stricter parsing rules for reaction strings, affecting `Reaction.from_string` and `ReactionParser`. Previously accepted formats might now raise `ParseError`.
Fix: Review the documentation for the updated reaction string format and adjust existing strings to conform to the new rules (e.g., explicit phases, proper stoichiometry syntax).

Install

pip install reaction-network Install stable version

Imports

Reaction
```
from reaction_network import Reaction
```

ReactionNetwork

from reaction_network import ReactionNetwork

ReactionParser

from reaction_network import ReactionParser

ReactionEntryGenerator

from reaction_network import ReactionEntryGenerator

ReactionGenerationConfig

from reaction_network import ReactionGenerationConfig

Quickstart

This quickstart demonstrates how to define basic chemical reactions from strings, combine them into a ReactionNetwork, and inspect its properties. It also includes commented-out code for plotting, highlighting the need for the optional Graphviz dependency.

from reaction_network import Reaction, ReactionNetwork

# Define reactions
r1 = Reaction.from_string("A + B -> C")
r2 = Reaction.from_string("C + D -> E")
r3 = Reaction.from_string("A + D -> F") # A side reaction

# Create a network
rn = ReactionNetwork([r1, r2, r3])

# Print materials and reactions
print(f"Materials: {rn.materials}")
print(f"Reactions: {rn.reactions}")

# To plot the network (requires graphviz Python package and system executable)
# rn.plot(filename="reaction_network.png", fmt="png")

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