CLM

This repository contains Python source code required to train and evaluate deep generative models of novel psychoactive substances, as used in the manuscript, A deep generative model enables automated structure elucidation of novel psychoactive substances.

Due to its sensitivity and the potential for misuse, the data used to train the model is not publicly available for unrestricted download. However, the training dataset will be made available to all qualified researchers in the field upon request. Similarly, the model output, including all generated molecules, their sampling frequencies, and predicted tandem mass spectra, will also be provided upon request. Please contact David Wishart (david dot wishart at ualberta dot ca) to request access.

Complete documentation for CLM is available at https://skinniderlab.github.io/CLM/