15-1 Notebook interaction examples.ipynb

{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"15-1 Notebook interaction examples","provenance":[],"collapsed_sections":[],"authorship_tag":"ABX9TyMdScBO176irXoXhvhM3v+r"},"kernelspec":{"name":"python3","display_name":"Python 3"}},"cells":[{"cell_type":"code","metadata":{"id":"PuFJ0D1RpdzA"},"source":["# Notebook interaction examples\n","# author: Gressling, T\n","# license: MIT License # code: github.com/gressling/examples\n","# activity: single example # index: 15-1"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"AVkGhsuDpmtt"},"source":["%run ./called_notebook.ipynb\n","callThis()"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"mrUHNOxWpy8m"},"source":["### via nbrun"]},{"cell_type":"code","metadata":{"id":"ac0x0ltdppVx"},"source":["nb = 'analyseSubStructure.ipynb'\n","args = {'mol': 'OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N'}\n","run_notebook(nb, out=f'convertSMILES/executed_notebook_{mol}', nb_kwargs=args)"],"execution_count":null,"outputs":[]},{"cell_type":"markdown","metadata":{"id":"C-m1_pLbp4Sp"},"source":["### via nbparameterise"]},{"cell_type":"code","metadata":{"id":"uws-AGFAp7V5"},"source":["# Example: analyseSubStructure.ipynb\n","mol = 'OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N'"],"execution_count":null,"outputs":[]},{"cell_type":"code","metadata":{"id":"p5TYJASzp60l"},"source":["import nbformat\n","from nbparameterise import (extract_parameters, replace_definitions, values)\n","with open(\"analyseSubStructure.ipynb\") as f:\n"," nb = nbformat.read(f, as_version=4)\n","# Get a list of Parameter objects\n","orig = extract_parameters(nb)\n","# Update one or more parameters,\n","# replaces ‘OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N’ (Thiamin)\n","params = values(orig, mol='CC(=O)OCCC(/C)=C\\C[C@H](C(C)=C)CCC=C')\n","# Make a notebook object with these definit"],"execution_count":null,"outputs":[]}]}