Welcome to the NeoChemSynthWave: Chemistry project !!!
Over the past decade, computer-assisted chemical synthesis has re-emerged as a prominent research subject. Even though the idea of utilizing computers to assist chemical synthesis has existed for nearly as long as computers themselves, the inherent complexity repeatedly exceeded the available resources. However, recent machine learning approaches have exhibited the potential to break this tendency. Considering the interdisciplinary nature of such approaches, collaboration among researchers from various backgrounds is paramount to maximizing success. Consequently, the primary objective of the NeoChemSynthWave: Chemistry project is to provide essential programming utilities that are easy to use regardless of background.
An environment can be created using the git and conda commands as follows:
git clone https://github.com/neo-chem-synth-wave/ncsw-chemistry.git
cd ncsw-chemistry
conda env create -f environment.yaml
conda activate ncsw-chemistry-envThe ncsw_chemistry package can be installed using the pip command as follows:
pip install .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 the repository.
If you are interested in contributing to this repository by reporting bugs, suggesting improvements, or submitting feedback, feel free to do so using GitHub Issues.