@@ -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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+
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+ # Install with ipycytoscape.
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+ pip install scaffoldgraph[vis]
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+
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+ # Install with rdkit-pypi (Linux, MacOS).
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+ pip install scaffoldgraph[rdkit]
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+
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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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+
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--------------------------------------------------------------------------------
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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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+
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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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