README.md
pyproject.toml
mlxmolkit/__init__.py
mlxmolkit/bfgs_batch_metal.py
mlxmolkit/bfgs_metal.py
mlxmolkit/butina.py
mlxmolkit/butina_metal.py
mlxmolkit/conformer_metal.py
mlxmolkit/conformer_pipeline.py
mlxmolkit/conformer_pipeline_v2.py
mlxmolkit/dg_energy_metal.py
mlxmolkit/dg_extract.py
mlxmolkit/dg_minimize_metal.py
mlxmolkit/energy_distgeom.py
mlxmolkit/etk_energy_metal.py
mlxmolkit/etk_extract.py
mlxmolkit/etk_metal.py
mlxmolkit/etk_minimize_metal.py
mlxmolkit/fp_uint32.py
mlxmolkit/fused_tanimoto_nlist.py
mlxmolkit/mmff_batch_optimizer.py
mlxmolkit/mmff_batching_shivam.py
mlxmolkit/mmff_bfgs_header.metal
mlxmolkit/mmff_bfgs_shivam.py
mlxmolkit/mmff_bfgs_source.metal
mlxmolkit/mmff_bfgs_source_tg.metal
mlxmolkit/mmff_energy_mlx.py
mlxmolkit/mmff_energy_native.py
mlxmolkit/mmff_energy_vectorized.py
mlxmolkit/mmff_extract_shivam.py
mlxmolkit/mmff_lbfgs_source_tg.metal
mlxmolkit/mmff_metal_kernel.py
mlxmolkit/mmff_metal_optimizer.py
mlxmolkit/mmff_minimize.py
mlxmolkit/mmff_mlx_optimizer.py
mlxmolkit/mmff_native_batch_optimizer.py
mlxmolkit/mmff_native_batch_optimizer_v2.py
mlxmolkit/mmff_optimizer.py
mlxmolkit/mmff_params.py
mlxmolkit/morgan_cpu.py
mlxmolkit/native_metal.py
mlxmolkit/shared_batch.py
mlxmolkit/stereo_checks.py
mlxmolkit/stereo_checks_metal.py
mlxmolkit/tanimoto_blockwise.py
mlxmolkit/tanimoto_metal_u32.py
mlxmolkit_rdkit.egg-info/PKG-INFO
mlxmolkit_rdkit.egg-info/SOURCES.txt
mlxmolkit_rdkit.egg-info/dependency_links.txt
mlxmolkit_rdkit.egg-info/requires.txt
mlxmolkit_rdkit.egg-info/top_level.txt
tests/test_bfgs.py
tests/test_butina.py
tests/test_conformer_metal.py
tests/test_dg_core.py
tests/test_mmff_mlx.py
tests/test_tanimoto.py