Commit 21fbe9b7 authored by Bharath Ramsundar's avatar Bharath Ramsundar Committed by GitHub
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Merge pull request #615 from LRParser/master

Documentation fix for issue #613
parents c7211286 2d5a0164
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Installation from source is the only currently supported format. ```deepchem``` currently supports both Python 2.7 and Python 3.5, but is not supported on any OS'es except 64 bit linux. Please make sure you follow the directions below precisely. While you may already have system versions of some of these packages, there is no guarantee that `deepchem` will work with alternate versions than those specified below.

Note that when using Ubuntu 16.04 server or similar environments, you may need to ensure libxrender is provided via e.g.:
```bash
sudo apt-get install -y libxrender-dev
```

### Using a conda environment
You can install deepchem in a new conda environment using the conda commands in scripts/install_deepchem_conda.sh

docs/PDBBIND.md

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# Setting up PDBBind example

First, ensure that you are in the correct environment, and then download the pdbbind reference database:
```bash
source activate deepchem
(deepchem) user@server:~/deepchem/examples/pdbbind$ ./get_pdbbind.sh
```

You will see a large number of directories created with PDB (protein) and SDF (ligand) files, for instance:
```bash
v2015/3d1g/3d1g_ligand.mol2
v2015/3d1g/3d1g_pocket.pdb
v2015/3d1g/3d1g_protein.pdb
v2015/3d1g/3d1g_ligand.sdf
```

Next, you can train the Random Forest-based classifier via:
```bash
(deepchem) ubuntu@ip-172-31-12-186:~/deepchem/examples/pdbbind$ python pdbbind_rf.py 
```

TODO: Add notes about how to expand the v2015 dataset, e.g. to add protein 14HR as associated with NF2 to the analysis