Big release!
Updates by commands:
embed - Added PoolPaRTI embeddings for ESM2. Also added small-molecule models that take SMILES inputs and embeds them. I include MolT5-Small/Base/Large, MMELON, SMI-TED, and SELFIES-TED.
dock - Added GNINA and automated fingerprint generation for comparison with ProLIF for SMINA/VINA/GNINA
diff_gen - Added Genie2
simulate - Added automated output of RMSD, RMSF, ProLIF fingerprints over time and MMGBSA binding free energy
fold - Boltz-2
classify - M-Ionic, CatPred, CataPro, PSICHIC
score - Measure Shape Complementarity "SC" of protein complexes