To build a diverse and synthetically feasible set of conjugated molecules, we employ a bottomup strategy, creating assemblies from fragments gathered from the publications within the organic electronics field. We began by extracting 1316 conjugated molecules from approximately 100 papers using Uni-SMART. As depicted in Figure , RDKit was utilized to automatically identify and break the rotatable in-ring C-C bonds of these molecules, producing a library with about 14,000 fragments for use as building blocks. To avoid a combinatorial explosion, the total number of atoms in the resulting coupling products was restricted to 200, and we randomly selected about 472,000 products to form our molecular library shown in Figure . Using this collection of molecules, we compiled two datasets. The RESP charges dataset comprises all 472,000 molecules, which have been optimized at the GFN2-xTB level, with the RESP charges computed at the HF/6-31G(d) level based on the optimized geometries via Gaussian 16 and Multiwfn. The second dataset focuses on dihedral torsion, including fragments that represent torsion types missed in the GAFF2. To create this tor- sion dataset, we first identified all the rotated torsions within the 472,000 molecules not covered by GAFF2. Then, the atoms in torsion along with their neighboring atoms, functional groups, and connected rings are assembled to form 1341 unique fragments. Each fragment was initially optimized at the GFN2-xTB level, the torsion angles whose types are missed in GAFF2 were rotated by 1/6π, leading to 12 initial geometries, which were further optimized with torsion constraint individually. Given that the in-ring torsional conformation may exhibit significant steric hindrance, which is not relevant in room-temperature molecular dynamics simulations, we exclude all conformations where the bond lengths and bond angles deviate by more than 20% from the unconstrained relaxed conformation. Finally, we obtained a torsion dataset with 56,197 fragment geometries with torsion profiles and the energies of these geometries were calculated at the HF/6-31G(d) level.