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update fingerprint extractor for malformed case
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brandontrabucco committed Sep 5, 2021
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4 changes: 2 additions & 2 deletions README.md
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Expand Up @@ -15,14 +15,14 @@ The goal of model-based optimization is to find an input **x** that maximizes an
Design-Bench can be installed with the complete set of benchmarks via our pip package.

```bash
pip install design-bench[all]==2.0.17
pip install design-bench[all]==2.0.18
pip install morphing-agents==1.5.1
```

Alternatively, if you do not have MuJoCo, you may opt for a minimal install.

```bash
pip install design-bench==2.0.17
pip install design-bench==2.0.18
```

## Available Tasks
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Expand Up @@ -98,7 +98,7 @@ def dataset_to_oracle_x(self, x_batch, dataset):

# identify stop and start tokens so they can be removed
stop_tokens = np.where(xi == 13)[0]
tokens = xi[1:stop_tokens[0] if stop_tokens.size > 0 else xi[1:]]
tokens = xi[1:stop_tokens[0]] if stop_tokens.size > 0 else xi[1:]

# apply morgan fingerprint featurization using rdkit
token_string = self.tokenizer.decode(tokens).replace(" ", "")
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4 changes: 2 additions & 2 deletions setup.py
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Expand Up @@ -7,7 +7,7 @@
LONG_DESCRIPTION = readme.read()


setup(name='design-bench', version='2.0.17', license='MIT',
setup(name='design-bench', version='2.0.18', license='MIT',
packages=find_packages(include=['design_bench', 'design_bench.*']),
description='Design-Bench: Benchmarks for '
'Data-Driven Offline Model-Based Optimization',
Expand All @@ -17,7 +17,7 @@
author_email='brandon@btrabucco.com',
url='https://github.com/brandontrabucco/design-bench',
download_url='https://github.com/'
'brandontrabucco/design-bench/archive/v2_0_17.tar.gz',
'brandontrabucco/design-bench/archive/v2_0_18.tar.gz',
keywords=['Deep Learning', 'Neural Networks',
'Benchmark', 'Model-Based Optimization'],
extras_require={'all': ['gym[mujoco]'], 'cma': ['cma']},
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