diff --git a/ipython/Tools/External symmetry and optical isomers.ipynb b/ipython/Tools/External symmetry and optical isomers.ipynb index f5da0b3752..97d311fb81 100644 --- a/ipython/Tools/External symmetry and optical isomers.ipynb +++ b/ipython/Tools/External symmetry and optical isomers.ipynb @@ -19,24 +19,10 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "RDKit WARNING: [13:53:02] Enabling RDKit 2019.09.3 jupyter extensions\n" - ] - } - ], - "source": [ - "from arc.molecule import Molecule\n", - "from arc.species import ARCSpecies\n", - "from IPython.display import display\n", - "from arc.plotter import show_sticks\n", - "from arc.species.converter import molecules_from_xyz, check_xyz_dict" - ] + "outputs": [], + "source": "from arc.molecule import Molecule\nfrom arc.species import ARCSpecies\nfrom IPython.display import display\nfrom arc.plotter import show_sticks\nfrom arc.species.converter import check_xyz_dict\nfrom arc.species.perceive import perceive_molecule_from_xyz" }, { "cell_type": "code", @@ -90,100 +76,10 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "WARNING:pint.util:Could not resolve planks_constant: UndefinedUnitError()\n", - "WARNING:pint.util:Could not resolve plank_constant: UndefinedUnitError()\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "SMILES: [O]OC(c1cc(ccc1OC)C(C)C)NC(C)C\n", - "External symmetry: 1\n", - "Optical isomers: 2\n" - ] - }, - { - "data": { - "image/png": "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\n", - "text/plain": [ - "Molecule(smiles=\"[O]OC(c1cc(ccc1OC)C(C)C)NC(C)C\")" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", - "text/html": [ - "
\n", - "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", - " jupyter labextension install jupyterlab_3dmol

\n", - "
\n", - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "\n", - "if smiles is None:\n", - " mol = molecules_from_xyz(check_xyz_dict(xyz))[1]\n", - " smiles = mol.to_smiles()\n", - "\n", - "rmg_mol = Molecule(smiles=smiles)\n", - "arc_spc = ARCSpecies(label='test', smiles=smiles, xyz=xyz)\n", - "arc_spc.determine_symmetry()\n", - "\n", - "print('SMILES: ', smiles)\n", - "print('External symmetry: ', arc_spc.external_symmetry)\n", - "print('Optical isomers: ', arc_spc.optical_isomers)\n", - "\n", - "display(rmg_mol)\n", - "success = show_sticks(xyz=xyz)" - ] + "outputs": [], + "source": "\nif smiles is None:\n mol = perceive_molecule_from_xyz(check_xyz_dict(xyz))\n smiles = mol.to_smiles()\n\nrmg_mol = Molecule(smiles=smiles)\narc_spc = ARCSpecies(label='test', smiles=smiles, xyz=xyz)\narc_spc.determine_symmetry()\n\nprint('SMILES: ', smiles)\nprint('External symmetry: ', arc_spc.external_symmetry)\nprint('Optical isomers: ', arc_spc.optical_isomers)\n\ndisplay(rmg_mol)\nsuccess = show_sticks(xyz=xyz)" }, { "cell_type": "code", @@ -214,4 +110,4 @@ }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file diff --git a/ipython/Tools/Perceive_xyz_(xyz_to_smiles).ipynb b/ipython/Tools/Perceive_xyz_(xyz_to_smiles).ipynb index 5eda953f57..405edb52ae 100644 --- a/ipython/Tools/Perceive_xyz_(xyz_to_smiles).ipynb +++ b/ipython/Tools/Perceive_xyz_(xyz_to_smiles).ipynb @@ -40,40 +40,12 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": { "pycharm": {} }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "SMILES: O=CN(C)C\n" - ] - }, - { - "data": { - "image/png": "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\n", - "text/plain": [ - "Molecule(smiles=\"O=CN(C)C\")" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "from arc.species.converter import molecules_from_xyz, check_xyz_dict\n", - "from IPython.display import display\n", - "\n", - "\n", - "s_mol, b_mol = molecules_from_xyz(check_xyz_dict(coords))\n", - "\n", - "print(f'SMILES: {b_mol.to_smiles()}')\n", - "\n", - "display(b_mol)" - ] + "outputs": [], + "source": "from arc.species.converter import check_xyz_dict\nfrom arc.species.perceive import perceive_molecule_from_xyz\nfrom IPython.display import display\n\n\nmol = perceive_molecule_from_xyz(check_xyz_dict(coords))\n\nprint(f'SMILES: {mol.to_smiles()}')\n\ndisplay(mol)" }, { "cell_type": "code", @@ -104,4 +76,4 @@ }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file diff --git a/ipython/Tools/Plot xyz.ipynb b/ipython/Tools/Plot xyz.ipynb index ec8ff3e30a..42ddbfa35f 100644 --- a/ipython/Tools/Plot xyz.ipynb +++ b/ipython/Tools/Plot xyz.ipynb @@ -32,20 +32,10 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, "outputs": [], - "source": [ - "from arc.plotter import show_sticks, plot_3d_mol_as_scatter\n", - "from arc.species.converter import check_xyz_dict, molecules_from_xyz\n", - "from arc.species.converter import xyz_to_pybel_mol, pybel_to_inchi\n", - "from IPython.display import display\n", - "%matplotlib inline\n", - "\n", - "xyz = '/home/alongd/Code/ARC/ipython/Tools/ts1016.log'\n", - "\n", - "xyz = check_xyz_dict(xyz)" - ] + "source": "from arc.plotter import show_sticks, plot_3d_mol_as_scatter\nfrom arc.species.converter import check_xyz_dict\nfrom arc.species.converter import xyz_to_pybel_mol, pybel_to_inchi\nfrom arc.species.perceive import perceive_molecule_from_xyz\nfrom IPython.display import display\n%matplotlib inline\n\nxyz = '/home/alongd/Code/ARC/ipython/Tools/ts1016.log'\n\nxyz = check_xyz_dict(xyz)" }, { "cell_type": "code", @@ -124,54 +114,10 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[O]N=C\n", - "\n", - "\n", - "InChI=1/CH2NO/c1-2-3/h1H2\n", - "\n", - "\n", - "multiplicity 2\n", - "1 O u1 p2 c0 {2,S}\n", - "2 N u0 p1 c0 {1,S} {3,D}\n", - "3 C u0 p0 c0 {2,D} {4,S} {5,S}\n", - "4 H u0 p0 c0 {3,S}\n", - "5 H u0 p0 c0 {3,S}\n", - "\n", - "\n", - "\n" - ] - }, - { - "data": { - "image/png": "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\n", - "text/plain": [ - "Molecule(smiles=\"[O]N=C\")" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "# Analyze graph\n", - "\n", - "s_mol, b_mol = molecules_from_xyz(xyz)\n", - "mol = b_mol or s_mol\n", - "print(mol.to_smiles())\n", - "print('\\n')\n", - "print(pybel_to_inchi(xyz_to_pybel_mol(xyz)))\n", - "print('\\n')\n", - "print(mol.to_adjacency_list())\n", - "print('\\n')\n", - "display(mol)" - ] + "outputs": [], + "source": "# Analyze graph\n\nmol = perceive_molecule_from_xyz(xyz)\nprint(mol.to_smiles())\nprint('\\n')\nprint(pybel_to_inchi(xyz_to_pybel_mol(xyz)))\nprint('\\n')\nprint(mol.to_adjacency_list())\nprint('\\n')\ndisplay(mol)" }, { "cell_type": "code", @@ -312,4 +258,4 @@ }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file diff --git a/ipython/Tools/TS Guesses.ipynb b/ipython/Tools/TS Guesses.ipynb index 17b9f88738..acf8b8c5d9 100644 --- a/ipython/Tools/TS Guesses.ipynb +++ b/ipython/Tools/TS Guesses.ipynb @@ -12,22 +12,11 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "id": "5bae17f3", "metadata": {}, "outputs": [], - "source": [ - "from arc.imports import settings\n", - "from arc.job.adapters.common import all_families_ts_adapters, ts_adapters_by_rmg_family\n", - "from arc.plotter import draw_structure\n", - "from arc.reaction import ARCReaction\n", - "from arc.rmgdb import make_rmg_database_object, load_families_only\n", - "from arc.species import ARCSpecies\n", - "from arc.species.converter import xyz_to_str\n", - "from arc.scheduler import Scheduler\n", - "\n", - "%matplotlib inline" - ] + "source": "from arc.imports import settings\nfrom arc.job.adapters.common import all_families_ts_adapters, ts_adapters_by_rmg_family\nfrom arc.plotter import draw_structure\nfrom arc.reaction import ARCReaction\nfrom arc.species import ARCSpecies\nfrom arc.species.converter import xyz_to_str\nfrom arc.scheduler import Scheduler\n\n%matplotlib inline" }, { "cell_type": "code", @@ -54,17 +43,6 @@ "dihedral_increment = 90" ] }, - { - "cell_type": "code", - "execution_count": 4, - "id": "826ede9f", - "metadata": {}, - "outputs": [], - "source": [ - "rmgdb = make_rmg_database_object()\n", - "load_families_only(rmgdb)" - ] - }, { "cell_type": "code", "execution_count": 5, @@ -78,60 +56,21 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "id": "348b3b0a", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Considering the following reaction:\n", - "\n", - "[OH] + CCC <=> O + [CH2]CC\n", - "\n", - "Reaction family: H_Abstraction\n" - ] - } - ], - "source": [ - "r_species, p_species = list(), list()\n", - "for r_smiles in [r1_smiles, r2_smiles]:\n", - " if r_smiles is not None:\n", - " r_species.append(generate_species_from_smiles(r_smiles))\n", - "for p_smiles in [p1_smiles, p2_smiles]:\n", - " if p_smiles is not None:\n", - " p_species.append(generate_species_from_smiles(p_smiles))\n", - "\n", - "rxn = ARCReaction(r_species=r_species, p_species=p_species)\n", - "rxn.ts_species = ARCSpecies(label='TS', is_ts=True)\n", - "rxn.determine_family(rmg_database=rmgdb)\n", - "\n", - "print(f'Considering the following reaction:\\n\\n{rxn.label}\\n\\nReaction family: {rxn.family.label}')" - ] + "outputs": [], + "source": "r_species, p_species = list(), list()\nfor r_smiles in [r1_smiles, r2_smiles]:\n if r_smiles is not None:\n r_species.append(generate_species_from_smiles(r_smiles))\nfor p_smiles in [p1_smiles, p2_smiles]:\n if p_smiles is not None:\n p_species.append(generate_species_from_smiles(p_smiles))\n\nrxn = ARCReaction(r_species=r_species, p_species=p_species)\nrxn.ts_species = ARCSpecies(label='TS', is_ts=True)\nrxn.determine_family()\n\nprint(f'Considering the following reaction:\\n\\n{rxn.label}\\n\\nReaction family: {rxn.family.label}')" }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "id": "2db720a0", "metadata": { "scrolled": false }, "outputs": [], - "source": [ - "sched = Scheduler(project='TS_search_1',\n", - " species_list=rxn.r_species + rxn.p_species,\n", - " rmg_database=rmgdb,\n", - " conformer_level='wb97xd/Def2TZVP',\n", - " opt_level='wb97xd/Def2TZVP',\n", - " sp_level='wb97xd/Def2TZVP',\n", - " freq_level='wb97xd/Def2TZVP',\n", - " ess_settings=None,\n", - " testing=True,\n", - " project_directory='/home/alon/Dropbox (MIT)/runs/TS_search_1',\n", - " )\n", - "sched.job_dict = {'TS': {'tsg': {}}}" - ] + "source": "sched = Scheduler(project='TS_search_1',\n species_list=rxn.r_species + rxn.p_species,\n conformer_level='wb97xd/Def2TZVP',\n opt_level='wb97xd/Def2TZVP',\n sp_level='wb97xd/Def2TZVP',\n freq_level='wb97xd/Def2TZVP',\n ess_settings=None,\n testing=True,\n project_directory='/home/alon/Dropbox (MIT)/runs/TS_search_1',\n )\nsched.job_dict = {'TS': {'tsg': {}}}" }, { "cell_type": "code", @@ -543,4 +482,4 @@ }, "nbformat": 4, "nbformat_minor": 5 -} +} \ No newline at end of file diff --git a/ipython/Tools/Visualize 1D Torsion scan.ipynb b/ipython/Tools/Visualize 1D Torsion scan.ipynb index 71c7a94058..68b434b761 100644 --- a/ipython/Tools/Visualize 1D Torsion scan.ipynb +++ b/ipython/Tools/Visualize 1D Torsion scan.ipynb @@ -30,24 +30,10 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "WARNING:root:No kyotocabinet available\n" - ] - } - ], - "source": [ - "from arc.species.species import determine_rotor_symmetry\n", - "from arc.parser import parse_1d_scan_energies\n", - "from arc.common import read_yaml_file\n", - "from arc.plotter import plot_1d_rotor_scan\n", - "%matplotlib notebook" - ] + "outputs": [], + "source": "from arc.species.species import determine_rotor_symmetry\nfrom arc.parser.parser import parse_1d_scan_energies\nfrom arc.common import read_yaml_file\nfrom arc.plotter import plot_1d_rotor_scan\n%matplotlib notebook" }, { "cell_type": "code", @@ -901,4 +887,4 @@ }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file