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Update: version, repository location, and tags in pyproject.toml
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[tool.poetry] | ||
name = "kallisto" | ||
version = "0.1.0" | ||
description = "kallisto calculates quantum mechanically derived atomic features." | ||
license = "MIT" | ||
version = "1.0.0" | ||
description = "The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented." | ||
license = "Apache 2.0" | ||
readme = "README.md" | ||
homepage = "https://github.com/f3rmion/kallisto" | ||
repository = "https://github.com/f3rmion/kallisto" | ||
keywords = ["quantum mechanics", "atomic featurizer", "machine learning"] | ||
homepage = "https://github.com/AstraZeneca/kallisto" | ||
repository = "https://github.com/AstraZeneca/kallisto" | ||
keywords = ["chemistry", "computational-chemistry", "quantum-chemistry", "machinelearning"] | ||
authors = ["Eike Caldeweyher <[email protected]>"] | ||
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[tool.poetry.dependencies] | ||
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