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5f8ef3fa
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Update Sphinx scripts and files
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Jan-Michael Rye <j****e@i****r>
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over 1 year ago
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9c2eea6d
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Work around deprecation errors in PaDEL_pywrapper
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Jan-Michael Rye <j****e@i****r>
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over 1 year ago
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def96b6d
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Update version
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Jan-Michael Rye <j****e@i****r>
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over 2 years ago
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4a075af9
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Fix import_modules function after deprecation of load_modules method
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Jan-Michael Rye <j****e@i****r>
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over 2 years ago
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3d6df67e
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Update project metadata
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Jan-Michael Rye <j****e@i****r>
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over 2 years ago
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6611a9f1
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Restrict CI to main branch
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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62a65605
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Register pip package
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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77c8fb01
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Update links and pyproject.toml formatting
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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25bfa1d9
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Add MolPred link to README
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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0d3ea59c
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Add missing PaDEL fingerprint parameters and remove features.md
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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ec643661
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Update README
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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2c5eb466
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Handle exceptions when converting InChIs to molecules
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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408099d2
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Replace "InChi" with "InChI"
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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2f39f190
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Add options to `chemfeat configure`
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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8c2831cd
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Support custom InChi-to-Mol functions
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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9b9e608c
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Add custom feature calculator exceptions
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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02858497
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Fix bug in PaDEL feature calculator
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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297aeac1
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Add icon
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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95e1ba34
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Update name style
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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e2b2c6f2
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Add logo
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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83970d16
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Update link name in README
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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dd1769c2
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Pad fingerprint indices with zeros
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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eae39f06
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Miscellaneous fixes
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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c6d0002f
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Add method to register FeatureCalculator subclasses
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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63f91e4b
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Support external modules in import_calculators
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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feaedb23
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Add numeric and categoric mask methods to FeatureManager
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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3450ab11
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Fix shebang in chemfeat.database
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Jan-Michael Rye <j****e@i****r>
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almost 3 years ago
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211d34b5
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Update FeatureManager
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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3bd298ec
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Handle feature specification errors and fix documentation
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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25441834
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Add release job to GitLab CI
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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cf643177
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Add codemeta.json
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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d2717d9a
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Add LICENSE.txt
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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95b4e51d
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Fix docstring typo
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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93391dbf
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Remove residual references from the bbb package
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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420e95f8
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Reword help text for output options
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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6c8412fd
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Unquote command-line help commands
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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c0889d47
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Fix feature-set description link
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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f71d0cbd
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Add PyPI link and installation instructions
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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800919da
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Initial commit
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Jan-Michael Rye <j****e@i****r>
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about 3 years ago
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