Welcome to RetroBioCat 2.0

RetroBioCat 2.0 (rbc2) is a python package for computer-aided synthesis planning in biocatalysis. Version 2 builds on the original RetroBioCat package, creating a more modular and extensible framework allowing for the incorporation of other synthesis planning approaches which can be combined together. This allows for hybrid synthsis planning, for example combining chemistry and biocatalysis.

Unlike the original RetroBioCat package, rbc2 does not feature a web-app element, and is instead designed to be used as soley a python package. This allows for more flexibility in how the package is used.

Installation

It is highly recommended to install this package in its own environment, for example a conda environment. Python >= 3.9 is required.

pip install rbc2

A note on ARM Macs: There seems to be an issue installing tables on ARM macs, to do with location HDF5. Assuming you are installing hdf5 using homebrew, inside your environment run the following before installation:

brew install hdf5
export HDF5_DIR=/opt/homebrew/opt/hdf5
export BLOSC_DIR=/opt/homebrew/opt/c-blosc