Over the last decade, computer-assisted chemical synthesis has re-emerged as a heavily researched subject in Chemoinformatics. Even though the idea of utilizing computers for chemical synthesis has existed for as long as computers themselves, the high level of reliability and innovation expected of such approaches has been repeatedly proven difficult to achieve. In recent years, however, utilizing machine learning has proven particularly promising, with novel approaches emerging frequently.
Therefore, considering the interdisciplinary nature of the subject, providing essential programming utilities to researchers from various backgrounds is paramount to maximizing success. The main objective of the NeoChemSynthWave: Chemistry project is to achieve that by developing, documenting, and maintaining a comprehensive and easy-to-use Python package titled ncsw_chemistry.
A minimal virtual environment can be created using Conda as follows:
conda env create -f environment.yaml
conda activate ncsw-chemistryThe package can be locally installed using pip as follows:
pip install --no-build-isolation -e .The following updates are currently planned for version v.2024.07:
- Create the /documentation directory.
- Create the /notebooks directory.
- Create the /scripts directory.
- Create the /tests directory.
- Publish the package on PyPI.
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.
If you are interested in contributing to this repository by reporting bugs, suggesting improvements, or submitting feedback, feel free to use GitHub Issues.
[1] RDKit: Open-source Cheminformatics: https://www.rdkit.org. Accessed on: June 1st, 2024.
[2] Coley, C.W., Green, W.H., and Jensen K.F. RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. J. Chem. Inf. Model., 59, 6, 2529-2537, 2019.