X2-GNN data

datasets used for X2-GNN's training and testing<b> AID/OCELOT</b>: AID_allprop.xyz, ocelot_all_prop.xyz,<b> QM9@XYGJ-OS</b>: qm9_xygjos.xyz,<b> OCELOT@XYGJ-OS</b>:ocelot_xygjos.tar.gz,<b>polyene/alkane/PAH</b> test systems: polyenes.xyz, alkane.xyz, PHAs.extxyz,<b>BDE</b> data derived from QM9: "all_frags_all_prop.extxyz" is all radicals that has been successfully optimized"cleave_pos_record.pickle" records the potential dissociable bond/atom-pairs in QM9 molecules"all_frags_rec.pickle" records the indices of fragments generated according to the bond dissociation reaction in "cleave_pos_record.pickle"(<i>* note that they are not all effective</i>*)"effective_ids.npy" effective fragments indices, a bond dissociation reaction is effective only if both fragments are in it.