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Update rdchiral dependency #7

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185 changes: 185 additions & 0 deletions .gitignore
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# Created by https://www.toptal.com/developers/gitignore/api/python,macos,venv
# Edit at https://www.toptal.com/developers/gitignore?templates=python,macos,venv

### macOS ###
# General
.DS_Store
.AppleDouble
.LSOverride

# Icon must end with two \r
Icon

# Thumbnails
._*

# Files that might appear in the root of a volume
.DocumentRevisions-V100
.fseventsd
.Spotlight-V100
.TemporaryItems
.Trashes
.VolumeIcon.icns
.com.apple.timemachine.donotpresent

# Directories potentially created on remote AFP share
.AppleDB
.AppleDesktop
Network Trash Folder
Temporary Items
.apdisk

### Python ###
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class

# C extensions
*.so

# Distribution / packaging
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
pip-wheel-metadata/
share/python-wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST

# PyInstaller
# Usually these files are written by a python script from a template
# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec

# Installer logs
pip-log.txt
pip-delete-this-directory.txt

# Unit test / coverage reports
htmlcov/
.tox/
.nox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*.cover
*.py,cover
.hypothesis/
.pytest_cache/
pytestdebug.log

# Translations
*.mo
*.pot

# Django stuff:
*.log
local_settings.py
db.sqlite3
db.sqlite3-journal

# Flask stuff:
instance/
.webassets-cache

# Scrapy stuff:
.scrapy

# Sphinx documentation
docs/_build/
doc/_build/

# PyBuilder
target/

# Jupyter Notebook
.ipynb_checkpoints

# IPython
profile_default/
ipython_config.py

# pyenv
.python-version

# pipenv
# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
# However, in case of collaboration, if having platform-specific dependencies or dependencies
# having no cross-platform support, pipenv may install dependencies that don't work, or not
# install all needed dependencies.
#Pipfile.lock

# PEP 582; used by e.g. github.com/David-OConnor/pyflow
__pypackages__/

# Celery stuff
celerybeat-schedule
celerybeat.pid

# SageMath parsed files
*.sage.py

# Environments
.env
.venv
env/
venv/
ENV/
env.bak/
venv.bak/

# Spyder project settings
.spyderproject
.spyproject

# Rope project settings
.ropeproject

# mkdocs documentation
/site

# mypy
.mypy_cache/
.dmypy.json
dmypy.json

# Pyre type checker
.pyre/

# pytype static type analyzer
.pytype/

### venv ###
# Virtualenv
# http://iamzed.com/2009/05/07/a-primer-on-virtualenv/
[Bb]in
[Ii]nclude
[Ll]ib
[Ll]ib64
[Ll]ocal
[Ss]cripts
pyvenv.cfg
pip-selfcheck.json

# End of https://www.toptal.com/developers/gitignore/api/python,macos,venv

# Retro* data
retro_star/dataset
retro_star/one_step_model
retro_star/saved_models
1 change: 0 additions & 1 deletion README.md
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Expand Up @@ -35,7 +35,6 @@ and put all the folders (```dataset/```, ```one_step_model/``` and ```saved_mode
Install the retrosynthetic planning library with the following commands.

pip install -e retro_star/packages/mlp_retrosyn
pip install -e retro_star/packages/rdchiral
pip install -e .

#### 4. Reproduce experiment results
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1 change: 1 addition & 0 deletions environment.yml
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Expand Up @@ -12,6 +12,7 @@ dependencies:
- pytorch
- pandas
- rdkit
- rdchiral
- tqdm
- networkx
- graphviz
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101 changes: 0 additions & 101 deletions retro_star/packages/rdchiral/.gitignore

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21 changes: 0 additions & 21 deletions retro_star/packages/rdchiral/LICENSE

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12 changes: 0 additions & 12 deletions retro_star/packages/rdchiral/README.md

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3 changes: 0 additions & 3 deletions retro_star/packages/rdchiral/rdchiral/__init__.py

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3 changes: 0 additions & 3 deletions retro_star/packages/rdchiral/rdchiral/backup/__init__.py

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