@@ -80,10 +80,23 @@ conda install -c uclcheminformatics scaffoldgraph
8080```
8181### Install with pip
8282```
83+ # Basic installation.
8384pip install scaffoldgraph
85+
86+ # Install with ipycytoscape.
87+ pip install scaffoldgraph[vis]
88+
89+ # Install with rdkit-pypi (Linux, MacOS).
90+ pip install scaffoldgraph[rdkit]
91+
92+ # Install with all optional packages.
93+ pip install scaffoldgraph[rdkit, vis]
8494```
8595__ Warning__ : rdkit cannot be installed with pip, so must be installed through [ other means] ( 'https://www.rdkit.org/docs/Install.html' )
8696
97+ __ Update (17/06/21)__ : rdkit can now be installed through the [ rdkit-pypi] ( https://pypi.org/project/rdkit-pypi/ ) wheels for
98+ Linux and MacOS, and can be installed alongside ScaffoldGraph optionally (see above instructions).
99+
87100--------------------------------------------------------------------------------
88101
89102## Quick Start
@@ -241,6 +254,14 @@ network = sg.ScaffoldNetwork.from_sdf('my_sdf_file.sdf')
241254
242255# construct a scaffold tree from a SMILES file
243256tree = sg.ScaffoldTree.from_smiles('my_smiles_file.smi')
257+
258+ # construct a scaffold tree from a pandas dataframe
259+ import pandas as pd
260+ df = pd.read_csv('activity_data.csv')
261+ network = sg.ScaffoldTree.from_dataframe(
262+ df, smiles_column='Smiles', name_column='MolID',
263+ data_columns=['pIC50', 'MolWt'], progress=True,
264+ )
244265```
245266
246267
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