Synthesizability

Welcome to the computer-assisted synthesizability research project !!!

Installation

A standalone environment can be created using the git and conda commands as follows:

git clone https://github.com/neo-chem-synth-wave/synthesizability.git

cd synthesizability

conda env create -f environment.yaml

conda activate synthesizability-env

The synthesizability package can be installed using the pip command as follows:

pip install --no-build-isolation -e .

License Information

The contents of this repository are published under the MIT license. Please refer to individual references for more details regarding the license information of external resources utilized within this repository.

Contact

If you are interested in contributing to this repository by reporting bugs, suggesting improvements, or submitting feedback, feel free to use GitHub Issues.

References

[1] Ertl, P. and Schuffenhauer, A. Estimation of Synthetic Accessibility Score of Drug-like Molecules based on Molecular Complexity and Fragment Contributions. J. Cheminform., 2009, 1, 8.

[2] Coley, C.W., Rogers, L., Green, W.H., and Jensen, K.F. SCScore: Synthetic Complexity Learned from a Reaction Corpus. J. Chem. Inf. Model., 2018, 58, 2, 252-261.