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v0.2.0
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KiddoZhu committed Sep 19, 2022
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5 changes: 3 additions & 2 deletions README.md
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Expand Up @@ -6,9 +6,10 @@
</a>
</h1>

[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1Tbnr1Fog_YjkqU1MOhcVLuxqZ4DC-c8-#forceEdit=true&sandboxMode=true)
[![Open in Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1Tbnr1Fog_YjkqU1MOhcVLuxqZ4DC-c8-#forceEdit=true&sandboxMode=true)
[![Contributions](https://img.shields.io/badge/contributions-welcome-blue)](https://github.com/DeepGraphLearning/torchdrug/blob/master/CONTRIBUTING.md)
[![License Apache-2.0](https://img.shields.io/github/license/DeepGraphLearning/torchdrug?color=blue)](https://github.com/DeepGraphLearning/torchdrug/blob/master/LICENSE)
[![PyPI downloads](https://static.pepy.tech/personalized-badge/torchdrug?period=total&units=international_system&left_color=grey&right_color=blue&left_text=downloads)](https://pypi.org/project/torchdrug/)
[![TorchDrug Twitter](https://img.shields.io/twitter/url?label=TorchDrug&style=social&url=https%3A%2F%2Ftwitter.com%2FDrugTorch)](https://twitter.com/DrugTorch)

[Docs] | [Tutorials] | [Benchmarks] | [Papers Implemented]
Expand Down Expand Up @@ -42,7 +43,7 @@ conda install torchdrug -c milagraph -c conda-forge -c pytorch -c pyg

```bash
pip3 install torch==1.9.0
pip3 install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html
pip3 install torch-scatter torch-cluster -f https://pytorch-geometric.com/whl/torch-1.9.0+cu102.html
pip3 install torchdrug
```

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5 changes: 4 additions & 1 deletion conda/torchdrug/meta.yaml
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@@ -1,6 +1,6 @@
package:
name: torchdrug
version: 0.1.3
version: 0.2.0

source:
path: ../..
Expand All @@ -13,6 +13,7 @@ requirements:
- python >=3.7,<3.10
- pytorch >=1.8.0
- pytorch-scatter >=2.0.8
- pytorch-cluster >=1.5.9
- decorator
- numpy >=1.11
- rdkit >=2020.09
Expand All @@ -21,6 +22,8 @@ requirements:
- networkx
- ninja
- jinja2
- python-lmdb
- bio-embeddings-esm

build:
noarch: python
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2 changes: 1 addition & 1 deletion doc/source/installation.rst
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Expand Up @@ -30,7 +30,7 @@ and CUDA is ``10.2``, the command should be

.. code:: bash
pip3 install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.8.0+cu102.html
pip3 install torch-scatter torch-cluster -f https://pytorch-geometric.com/whl/torch-1.8.0+cu102.html
Replace the versions in the above url according to your case. If you don't have GPUs
or CUDA installed, treat the CUDA version in the url as ``cpu``. See
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4 changes: 2 additions & 2 deletions docker/Dockerfile
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@@ -1,7 +1,7 @@
FROM pytorch/pytorch:1.8.1-cuda11.1-cudnn8-devel

# metainformation
LABEL org.opencontainers.image.version = "0.1.3"
LABEL org.opencontainers.image.version = "0.2.0"
LABEL org.opencontainers.image.authors = "TorchDrug Team"
LABEL org.opencontainers.image.source = "https://github.com/DeepGraphLearning/torchdrug"
LABEL org.opencontainers.image.licenses = "Apache License 2.0"
Expand All @@ -11,5 +11,5 @@ RUN apt-get update && \
apt-get install -y libxrender1 && \
rm -rf /var/lib/apt/lists/*

RUN pip install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html && \
RUN pip install torch-scatter torch-cluster -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html && \
pip install torchdrug
7 changes: 5 additions & 2 deletions requirements.txt
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@@ -1,10 +1,13 @@
torch>=1.8.0
torch-scatter>=2.0.8
torch-cluster>=1.5.9
decorator
numpy>=1.11
rdkit-pypi
rdkit-pypi>=2020.9
matplotlib
tqdm
networkx
ninja
jinja2
jinja2
lmdb
fair-esm
5 changes: 4 additions & 1 deletion setup.py
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Expand Up @@ -13,7 +13,7 @@
long_description_content_type="text/markdown",
url="https://torchdrug.ai/",
author="TorchDrug Team",
version="0.1.3",
version="0.2.0",
license="Apache-2.0",
keywords=["deep-learning", "pytorch", "drug-discovery"],
packages=setuptools.find_packages(),
Expand All @@ -31,6 +31,7 @@
install_requires=[
"torch>=1.8.0",
"torch-scatter>=2.0.8",
"torch-cluster>=1.5.9",
"decorator",
"numpy>=1.11",
"rdkit-pypi>=2020.9",
Expand All @@ -39,6 +40,8 @@
"networkx",
"ninja",
"jinja2",
"lmdb",
"fair-esm",
],
python_requires=">=3.7,<3.10",
classifiers=[
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2 changes: 1 addition & 1 deletion torchdrug/__init__.py
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Expand Up @@ -12,4 +12,4 @@
handler.setFormatter(format)
logger.addHandler(handler)

__version__ = "0.1.3"
__version__ = "0.2.0"
2 changes: 1 addition & 1 deletion torchdrug/layers/common.py
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Expand Up @@ -74,7 +74,7 @@ def forward(self, input):
class GaussianSmearing(nn.Module):
r"""
Gaussian smearing from
`SchNet: A continuous-filter convolutional neural network for modeling quantum interactions`_.``
`SchNet: A continuous-filter convolutional neural network for modeling quantum interactions`_.
There are two modes for Gaussian smearing.
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