Commit 415aebad authored by Bharath Ramsundar's avatar Bharath Ramsundar Committed by GitHub
Browse files

Merge pull request #452 from XericZephyr/readme_pdbfixer

Add openmm and pdbfixer installation instruction.
parents c860937b 95ec603c
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+9 −4
Original line number Diff line number Diff line
@@ -71,7 +71,12 @@ Installation from source is the only currently supported format. ```deepchem```
   conda install -c omnia mdtraj
   ```

7. `tensorflow`: Installing `tensorflow` on older versions of Linux (which
7. `pdbfixer`
   ```bash
   conda install -c omnia pdbfixer=1.4
   ```

8. `tensorflow`: Installing `tensorflow` on older versions of Linux (which
    have glibc < 2.17) can be very challenging. For these older Linux versions,
    contact your local sysadmin to work out a custom installation. If your
    version of Linux is recent, then the following command will work:
@@ -79,7 +84,7 @@ Installation from source is the only currently supported format. ```deepchem```
    pip install tensorflow-gpu==0.12.1
    ```

8. `deepchem`: Clone the `deepchem` github repo:
9. `deepchem`: Clone the `deepchem` github repo:
   ```bash
   git clone https://github.com/deepchem/deepchem.git
   ```
@@ -88,7 +93,7 @@ Installation from source is the only currently supported format. ```deepchem```
   python setup.py install
   ```

9. To run test suite, install `nosetests`:
10. To run test suite, install `nosetests`:
   ```bash
   pip install nose
   ```
@@ -99,7 +104,7 @@ Installation from source is the only currently supported format. ```deepchem```
   You might need to uninstall a system install of `nosetests` if
   there is a conflict.

10. If installation has been successful, all tests in test suite should pass:
11. If installation has been successful, all tests in test suite should pass:
    ```bash
    nosetests -v deepchem --nologcapture 
    ```