Merge pull request #35 from RosettaCommons/fix/notebook

fix: notebook
This commit is contained in:
Rohith Krishna
2025-12-03 02:39:49 -08:00
committed by GitHub

View File

@@ -25,13 +25,28 @@
"```\n",
"RFD3 (backbone) → MPNN (sequence) → RF3 (validation) → RMSD comparison\n",
"```\n",
"---\n",
"\n",
"## Section 0: Installation\n",
"\n",
"Install the Foundry package (includes RFD3, MPNN, and RF3):\n",
"\n",
"```bash\n",
"pip install 'rc-foundry[all]'\n",
"```\n",
"\n",
"Download the model weights (~6GB total, takes a couple minutes):\n",
"\n",
"```bash\n",
"foundry install rfd3 ligandmpnn rf3\n",
"```\n",
"\n",
"---"
]
},
{
"cell_type": "code",
"execution_count": 13,
"execution_count": null,
"id": "819e8193",
"metadata": {},
"outputs": [],
@@ -75,7 +90,7 @@
"# Configure RFD3 inference\n",
"config = RFD3InferenceConfig(\n",
" specification={\n",
" 'length': 15, # Generate 80-residue proteins\n",
" 'length': 80, # Generate 80-residue proteins\n",
" },\n",
" diffusion_batch_size=2, # Generate 2 structures per batch\n",
")\n",
@@ -145,7 +160,7 @@
},
{
"cell_type": "code",
"execution_count": 5,
"execution_count": null,
"id": "d07ae413",
"metadata": {},
"outputs": [],
@@ -236,7 +251,7 @@
"\n",
"\n",
"# Initialize RF3 inference engine\n",
"inference_engine = RF3InferenceEngine(ckpt_path='rf3_preprint_921', verbose=False)\n",
"inference_engine = RF3InferenceEngine(ckpt_path='rf3', verbose=False)\n",
"\n",
"# Create input from the MPNN-designed structure (first design)\n",
"# This re-folds the sequence to validate it adopts the intended structure\n",
@@ -388,7 +403,7 @@
],
"metadata": {
"kernelspec": {
"display_name": "modelworks",
"display_name": "Python 3",
"language": "python",
"name": "python3"
},