diff --git a/rbfe_tutorial/python_tutorial.ipynb b/rbfe_tutorial/python_tutorial.ipynb index 43fe3a3..a36034e 100644 --- a/rbfe_tutorial/python_tutorial.ipynb +++ b/rbfe_tutorial/python_tutorial.ipynb @@ -44,9 +44,7 @@ "source": [ "from rdkit import Chem\n", "supp = Chem.SDMolSupplier(\"tyk2_ligands.sdf\", removeHs=False)\n", - "ligands = [openfe.SmallMoleculeComponent.from_rdkit(mol) for mol in supp]\n", - "\n", - "name_to_ligand = {ligand.name: ligand for ligand in ligands}" + "ligands = [openfe.SmallMoleculeComponent.from_rdkit(mol) for mol in supp]" ] }, { @@ -173,7 +171,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 7, "id": "2263838f", "metadata": {}, "outputs": [], @@ -212,7 +210,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 8, "id": "9d2fbc22", "metadata": {}, "outputs": [], @@ -223,7 +221,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 9, "id": "3f1706ee", "metadata": {}, "outputs": [], @@ -233,7 +231,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 10, "id": "710285ca", "metadata": {}, "outputs": [], @@ -262,7 +260,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 11, "id": "3f394a0d", "metadata": { "scrolled": true @@ -282,7 +280,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 12, "id": "fb839094", "metadata": {}, "outputs": [ @@ -298,7 +296,7 @@ "298.15 " ] }, - "execution_count": 13, + "execution_count": 12, "metadata": {}, "output_type": "execute_result" } @@ -310,7 +308,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 13, "id": "e83630f0", "metadata": {}, "outputs": [], @@ -331,7 +329,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 14, "id": "7adf42d6", "metadata": {}, "outputs": [], @@ -352,7 +350,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 15, "id": "44ba94ca", "metadata": {}, "outputs": [], @@ -388,7 +386,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 16, "id": "66666a80", "metadata": {}, "outputs": [], @@ -410,12 +408,14 @@ " sysA = openfe.ChemicalSystem(sysA_dict, name=f\"{mapping.componentA.name}_{leg}\")\n", " sysB = openfe.ChemicalSystem(sysB_dict, name=f\"{mapping.componentB.name}_{leg}\")\n", " \n", + " prefix = \"easy_rbfe_\" # prefix is only to exactly reproduce CLI\n", + " \n", " transformation = openfe.Transformation(\n", " stateA=sysA,\n", " stateB=sysB,\n", " mapping={'ligand': mapping},\n", " protocol=protocol, # use protocol created above\n", - " name=f\"{sysA.name}_{sysB.name}\"\n", + " name=f\"{prefix}{sysA.name}_{sysB.name}\"\n", " )\n", " transformations.append(transformation)\n", "\n", @@ -434,7 +434,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 17, "id": "d6cebd9a", "metadata": {}, "outputs": [], @@ -451,7 +451,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 18, "id": "b96b57a9", "metadata": {}, "outputs": [ @@ -459,24 +459,24 @@ "name": "stdout", "output_type": "stream", "text": [ - "lig_ejm_31_complex_lig_ejm_42_complex.json\r\n", - "lig_ejm_31_complex_lig_ejm_46_complex.json\r\n", - "lig_ejm_31_complex_lig_ejm_47_complex.json\r\n", - "lig_ejm_31_complex_lig_ejm_48_complex.json\r\n", - "lig_ejm_31_complex_lig_ejm_50_complex.json\r\n", - "lig_ejm_31_solvent_lig_ejm_42_solvent.json\r\n", - "lig_ejm_31_solvent_lig_ejm_46_solvent.json\r\n", - "lig_ejm_31_solvent_lig_ejm_47_solvent.json\r\n", - "lig_ejm_31_solvent_lig_ejm_48_solvent.json\r\n", - "lig_ejm_31_solvent_lig_ejm_50_solvent.json\r\n", - "lig_ejm_42_complex_lig_ejm_43_complex.json\r\n", - "lig_ejm_42_solvent_lig_ejm_43_solvent.json\r\n", - "lig_ejm_46_complex_lig_jmc_23_complex.json\r\n", - "lig_ejm_46_complex_lig_jmc_27_complex.json\r\n", - "lig_ejm_46_complex_lig_jmc_28_complex.json\r\n", - "lig_ejm_46_solvent_lig_jmc_23_solvent.json\r\n", - "lig_ejm_46_solvent_lig_jmc_27_solvent.json\r\n", - "lig_ejm_46_solvent_lig_jmc_28_solvent.json\r\n" + "easy_rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json\r\n", + "easy_rbfe_lig_ejm_31_complex_lig_ejm_46_complex.json\r\n", + "easy_rbfe_lig_ejm_31_complex_lig_ejm_47_complex.json\r\n", + "easy_rbfe_lig_ejm_31_complex_lig_ejm_48_complex.json\r\n", + "easy_rbfe_lig_ejm_31_complex_lig_ejm_50_complex.json\r\n", + "easy_rbfe_lig_ejm_31_solvent_lig_ejm_42_solvent.json\r\n", + "easy_rbfe_lig_ejm_31_solvent_lig_ejm_46_solvent.json\r\n", + "easy_rbfe_lig_ejm_31_solvent_lig_ejm_47_solvent.json\r\n", + "easy_rbfe_lig_ejm_31_solvent_lig_ejm_48_solvent.json\r\n", + "easy_rbfe_lig_ejm_31_solvent_lig_ejm_50_solvent.json\r\n", + "easy_rbfe_lig_ejm_42_complex_lig_ejm_43_complex.json\r\n", + "easy_rbfe_lig_ejm_42_solvent_lig_ejm_43_solvent.json\r\n", + "easy_rbfe_lig_ejm_46_complex_lig_jmc_23_complex.json\r\n", + "easy_rbfe_lig_ejm_46_complex_lig_jmc_27_complex.json\r\n", + "easy_rbfe_lig_ejm_46_complex_lig_jmc_28_complex.json\r\n", + "easy_rbfe_lig_ejm_46_solvent_lig_jmc_23_solvent.json\r\n", + "easy_rbfe_lig_ejm_46_solvent_lig_jmc_27_solvent.json\r\n", + "easy_rbfe_lig_ejm_46_solvent_lig_jmc_28_solvent.json\r\n" ] } ],