Want to know the detailed preparation process of dataset

[G1NO3]

Hi I just want to use GFlowNet for another protein pocket. Now I have a dataset of SMILES and docking scores, but I'm not very sure about the rest of the preparation process of the dataset. For example, if you curate the result from the BRICS algorithm, then how you process the blocks that do not emerge in the block dictionary? And do you have a script for the generation of "jbonds" and "stem_idx"? I'd appreciate it if you could provide some! Thanks!

[bengioe]

As per @MKorablyov's answer in #9, this involved some manual intervention from a chemist, I'm afraid the details are lost to time, but I'll try digging...

[G1NO3]

Thanks! I've followed the steps in #9 and get a block dictionary myself. But the next question is, how can we determine the block_r? It seems that it's not merely the "reaction site" of a block. For example, mol 9 and 10 are both pyridine but the block_r[9] is [0,1,2,4,5] and block_r[10] is [1,0,2,4,5]. Does the order matter?