Commit 1bc68426 authored by Gustaf Ahdritz's avatar Gustaf Ahdritz
Browse files

Update documentation again

parent 448303eb
...@@ -5,21 +5,18 @@ A faithful PyTorch reproduction of DeepMind's ...@@ -5,21 +5,18 @@ A faithful PyTorch reproduction of DeepMind's
## Installation ## Installation
1. Having installed Python 3.9, install dependencies. Python dependencies available through `pip` are provided in `requirements.txt`.
OpenFold also depends on `openmm==7.5.1` and `pdbfixer`, which are only
available via `conda`.
```bash For convenience, we provide a script that installs Miniconda locally, creates a
pip3 install -r requirements.txt `conda` virtual environment, and installs all Python dependencies. Run:
```
2. Install third-party dependencies with:
```bash ```bash
scripts/install_third_party_dependencies.sh scripts/install_third_party_dependencies.sh
``` ```
This script installs Miniconda locally and creates a conda virtual environment To activate the environment, run:
with all of the packages required to run Openfold. To activate the environment,
run:
```bash ```bash
scripts/activate_conda_venv.sh scripts/activate_conda_venv.sh
...@@ -33,9 +30,11 @@ scripts/deactivate_conda_venv.sh ...@@ -33,9 +30,11 @@ scripts/deactivate_conda_venv.sh
## Features ## Features
OpenFold fully reproduces AlphaFold's inference and data processing pipelines, OpenFold reproduces AlphaFold's inference and data processing pipelines. With
but is written entirely in PyTorch rather than JAX/TensorFlow. It is capable of the exception of model ensembling, which fared poorly in DeepMind's ablation
importing AlphaFold's original pretrained weights. testing and is therefore omitted here, OpenFold supports all features of the
original required for inference. It is even capable of importing AlphaFold's
original pretrained weights.
Future versions will support multi-GPU training with Future versions will support multi-GPU training with
[DeepSpeed](https://github.com/microsoft/DeepSpeed). [DeepSpeed](https://github.com/microsoft/DeepSpeed).
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