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Oliver Scott
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installation update
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README.md

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@@ -80,10 +80,23 @@ conda install -c uclcheminformatics scaffoldgraph
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```
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### Install with pip
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```
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# Basic installation.
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pip install scaffoldgraph
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# Install with ipycytoscape.
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pip install scaffoldgraph[vis]
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# Install with rdkit-pypi (Linux, MacOS).
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pip install scaffoldgraph[rdkit]
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# Install with all optional packages.
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pip install scaffoldgraph[rdkit, vis]
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```
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__Warning__: rdkit cannot be installed with pip, so must be installed through [other means]('https://www.rdkit.org/docs/Install.html')
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__Update (17/06/21)__: rdkit can now be installed through the [rdkit-pypi](https://pypi.org/project/rdkit-pypi/) wheels for
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Linux and MacOS, and can be installed alongside ScaffoldGraph optionally (see above instructions).
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## Quick Start
@@ -241,6 +254,14 @@ network = sg.ScaffoldNetwork.from_sdf('my_sdf_file.sdf')
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# construct a scaffold tree from a SMILES file
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tree = sg.ScaffoldTree.from_smiles('my_smiles_file.smi')
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# construct a scaffold tree from a pandas dataframe
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import pandas as pd
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df = pd.read_csv('activity_data.csv')
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network = sg.ScaffoldTree.from_dataframe(
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df, smiles_column='Smiles', name_column='MolID',
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data_columns=['pIC50', 'MolWt'], progress=True,
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)
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```
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