All the software was coded in Python 3.6.8. The models were coded using the PyTorch 1.0.1 library . Unless specified, the chemistry library used throughout is RDKit 2019_03_01 and for all the big data processing Spark 2.4.3 was used. All plots were made with matplotlib 3.0.3 and seaborn 0.9.0 . The GPU hardware used to train and sample the models were Nvidia Tesla V100 (Volta) 16 GB VRAM cards using CUDA 9.1 on stable driver 390.30.