diff --git a/CHANGELOG.md b/CHANGELOG.md index 81ac33b..e917381 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,12 @@ # CHANGELOG +## Version 1.1.1 - 2022-08-31 + +### Trival changes + +- Change project name to reaction-utils +- Change RDChiral dependency to pypi package + ## Version 1.1.0 - 2022-08-31 ### Features @@ -19,4 +26,4 @@ ## Version 1.0.0 - 2022-07-01 -- First stable version \ No newline at end of file +- First stable version diff --git a/README.md b/README.md index 3f6eab7..afa5170 100644 --- a/README.md +++ b/README.md @@ -25,7 +25,7 @@ If you find an issue on a Windows or macOS platform, we might be able to fix, bu Setup your python environment and then run - pip install rxnutils + pip install reaction-utils Consult the documentation for further information. diff --git a/docs/conf.py b/docs/conf.py index 5fed755..809c67c 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -6,7 +6,7 @@ project = "ReactionUtils" copyright = "2022, Molecular AI group" author = "Molecular AI group" -release = "1.1.0" +release = "1.1.1" extensions = [ "sphinx.ext.autodoc", diff --git a/docs/index.rst b/docs/index.rst index 15f7292..602ad44 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -21,7 +21,7 @@ For most users it is as simple as .. code-block:: - pip install rxnutils + pip install reaction-utils `For developers`, first clone the repository using Git. @@ -60,4 +60,4 @@ Limitations uspto ord pipeline - rxnutils \ No newline at end of file + rxnutils diff --git a/poetry.lock b/poetry.lock index f811933..17ff11e 100644 --- a/poetry.lock +++ b/poetry.lock @@ -796,7 +796,7 @@ pyparsing = ">=2.0.2,<3.0.5 || >3.0.5" [[package]] name = "pandas" -version = "1.4.3" +version = "1.4.4" description = "Powerful data structures for data analysis, time series, and statistics" category = "main" optional = false @@ -1221,13 +1221,6 @@ description = "Wrapper for RDKit's RunReactants to improve stereochemistry handl category = "main" optional = false python-versions = ">=3.5" -develop = false - -[package.source] -type = "git" -url = "https://github.com/connorcoley/rdchiral.git" -reference = "master" -resolved_reference = "b8cd87e6d8b8c877fa5712e25e0b6ccadeb169d2" [[package]] name = "rdkit" @@ -1624,7 +1617,7 @@ testing = ["func-timeout", "jaraco.itertools", "pytest (>=6)", "pytest-black (>= [metadata] lock-version = "1.1" python-versions = "^3.8" -content-hash = "b048c8610135faca76f023493ad4ffd378bee55b748ee0fe86f5005183f76f8e" +content-hash = "1fb0f5ca043cd74d137f0805c882be8a360bad468668ba02aa6983f9aa24d275" [metadata.files] alabaster = [ @@ -2154,27 +2147,27 @@ packaging = [ {file = "packaging-21.3.tar.gz", hash = "sha256:dd47c42927d89ab911e606518907cc2d3a1f38bbd026385970643f9c5b8ecfeb"}, ] pandas = [ - {file = "pandas-1.4.3-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:d51674ed8e2551ef7773820ef5dab9322be0828629f2cbf8d1fc31a0c4fed640"}, - {file = "pandas-1.4.3-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:16ad23db55efcc93fa878f7837267973b61ea85d244fc5ff0ccbcfa5638706c5"}, - {file = "pandas-1.4.3-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:958a0588149190c22cdebbc0797e01972950c927a11a900fe6c2296f207b1d6f"}, - {file = "pandas-1.4.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:e48fbb64165cda451c06a0f9e4c7a16b534fcabd32546d531b3c240ce2844112"}, - {file = "pandas-1.4.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:6f803320c9da732cc79210d7e8cc5c8019aad512589c910c66529eb1b1818230"}, - {file = "pandas-1.4.3-cp310-cp310-win_amd64.whl", hash = "sha256:2893e923472a5e090c2d5e8db83e8f907364ec048572084c7d10ef93546be6d1"}, - {file = "pandas-1.4.3-cp38-cp38-macosx_10_9_universal2.whl", hash = "sha256:24ea75f47bbd5574675dae21d51779a4948715416413b30614c1e8b480909f81"}, - {file = "pandas-1.4.3-cp38-cp38-macosx_10_9_x86_64.whl", hash = "sha256:d5ebc990bd34f4ac3c73a2724c2dcc9ee7bf1ce6cf08e87bb25c6ad33507e318"}, - {file = "pandas-1.4.3-cp38-cp38-macosx_11_0_arm64.whl", hash = "sha256:d6c0106415ff1a10c326c49bc5dd9ea8b9897a6ca0c8688eb9c30ddec49535ef"}, - {file = "pandas-1.4.3-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:78b00429161ccb0da252229bcda8010b445c4bf924e721265bec5a6e96a92e92"}, - {file = "pandas-1.4.3-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:6dfbf16b1ea4f4d0ee11084d9c026340514d1d30270eaa82a9f1297b6c8ecbf0"}, - {file = "pandas-1.4.3-cp38-cp38-win32.whl", hash = "sha256:48350592665ea3cbcd07efc8c12ff12d89be09cd47231c7925e3b8afada9d50d"}, - {file = "pandas-1.4.3-cp38-cp38-win_amd64.whl", hash = "sha256:605d572126eb4ab2eadf5c59d5d69f0608df2bf7bcad5c5880a47a20a0699e3e"}, - {file = "pandas-1.4.3-cp39-cp39-macosx_10_9_universal2.whl", hash = "sha256:a3924692160e3d847e18702bb048dc38e0e13411d2b503fecb1adf0fcf950ba4"}, - {file = "pandas-1.4.3-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:07238a58d7cbc8a004855ade7b75bbd22c0db4b0ffccc721556bab8a095515f6"}, - {file = "pandas-1.4.3-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:755679c49460bd0d2f837ab99f0a26948e68fa0718b7e42afbabd074d945bf84"}, - {file = "pandas-1.4.3-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:41fc406e374590a3d492325b889a2686b31e7a7780bec83db2512988550dadbf"}, - {file = "pandas-1.4.3-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:1d9382f72a4f0e93909feece6fef5500e838ce1c355a581b3d8f259839f2ea76"}, - {file = "pandas-1.4.3-cp39-cp39-win32.whl", hash = "sha256:0daf876dba6c622154b2e6741f29e87161f844e64f84801554f879d27ba63c0d"}, - {file = "pandas-1.4.3-cp39-cp39-win_amd64.whl", hash = "sha256:721a3dd2f06ef942f83a819c0f3f6a648b2830b191a72bbe9451bcd49c3bd42e"}, - {file = "pandas-1.4.3.tar.gz", hash = "sha256:2ff7788468e75917574f080cd4681b27e1a7bf36461fe968b49a87b5a54d007c"}, + {file = "pandas-1.4.4-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:799e6a25932df7e6b1f8dabf63de064e2205dc309abb75956126a0453fd88e97"}, + {file = "pandas-1.4.4-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:7cd1d69a387f7d5e1a5a06a87574d9ef2433847c0e78113ab51c84d3a8bcaeaa"}, + {file = "pandas-1.4.4-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:94f2ed1fd51e545ebf71da1e942fe1822ee01e10d3dd2a7276d01351333b7c6b"}, + {file = "pandas-1.4.4-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4591cadd06fbbbd16fafc2de6e840c1aaefeae3d5864b688004777ef1bbdede3"}, + {file = "pandas-1.4.4-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d0022fe6a313df1c4869b5edc012d734c6519a6fffa3cf70930f32e6a1078e49"}, + {file = "pandas-1.4.4-cp310-cp310-win_amd64.whl", hash = "sha256:785e878a6e6d8ddcdb8c181e600855402750052497d7fc6d6b508894f6b8830b"}, + {file = "pandas-1.4.4-cp38-cp38-macosx_10_9_universal2.whl", hash = "sha256:c4bb8b0ab9f94207d07e401d24baebfc63057246b1a5e0cd9ee50df85a656871"}, + {file = "pandas-1.4.4-cp38-cp38-macosx_10_9_x86_64.whl", hash = "sha256:51c424ca134fdaeac9a4acd719d1ab48046afc60943a489028f0413fdbe9ef1c"}, + {file = "pandas-1.4.4-cp38-cp38-macosx_11_0_arm64.whl", hash = "sha256:ce35f947202b0b99c660221d82beb91d2e6d553d55a40b30128204e3e2c63848"}, + {file = "pandas-1.4.4-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:ee6f1848148ed3204235967613b0a32be2d77f214e9623f554511047705c1e04"}, + {file = "pandas-1.4.4-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:e7cc960959be28d064faefc0cb2aef854d46b827c004ebea7e79b5497ed83e7d"}, + {file = "pandas-1.4.4-cp38-cp38-win32.whl", hash = "sha256:9d805bce209714b1c1fa29bfb1e42ad87e4c0a825e4b390c56a3e71593b7e8d8"}, + {file = "pandas-1.4.4-cp38-cp38-win_amd64.whl", hash = "sha256:afbddad78a98ec4d2ce08b384b81730de1ccc975b99eb663e6dac43703f36d98"}, + {file = "pandas-1.4.4-cp39-cp39-macosx_10_9_universal2.whl", hash = "sha256:a08ceb59db499864c58a9bf85ab6219d527d91f14c0240cc25fa2c261032b2a7"}, + {file = "pandas-1.4.4-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:0959c41004e3d2d16f39c828d6da66ebee329836a7ecee49fb777ac9ad8a7501"}, + {file = "pandas-1.4.4-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:87b4194f344dcd14c0f885cecb22005329b38bda10f1aaf7b9596a00ec8a4768"}, + {file = "pandas-1.4.4-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:9d2a7a3c1fea668d56bd91edbd5f2732e0af8feb9d2bf8d9bfacb2dea5fa9536"}, + {file = "pandas-1.4.4-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:a981cfabf51c318a562deb4ae7deec594c07aee7cf18b4594a92c23718ec8275"}, + {file = "pandas-1.4.4-cp39-cp39-win32.whl", hash = "sha256:050aada67a5ec6699a7879e769825b510018a95fb9ac462bb1867483d0974a97"}, + {file = "pandas-1.4.4-cp39-cp39-win_amd64.whl", hash = "sha256:8d4d2fe2863ecddb0ba1979bdda26c8bc2ea138f5a979abe3ba80c0fa4015c91"}, + {file = "pandas-1.4.4.tar.gz", hash = "sha256:ab6c0d738617b675183e5f28db32b5148b694ad9bba0a40c3ea26d96b431db67"}, ] parso = [ {file = "parso-0.8.3-py2.py3-none-any.whl", hash = "sha256:c001d4636cd3aecdaf33cbb40aebb59b094be2a74c556778ef5576c175e19e75"}, @@ -2762,7 +2755,10 @@ pyzstd = [ {file = "pyzstd-0.15.3-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:c0fbef0dbe12a34b8c1eb980c18ea39c432565a77922bc692eeb666fa77fe97b"}, {file = "pyzstd-0.15.3.tar.gz", hash = "sha256:ac4edab5d3955343e8f7f287e62cd2882907d46bcba4b406a1e9f84aa2887472"}, ] -rdchiral = [] +rdchiral = [ + {file = "rdchiral-1.1.0-py3-none-any.whl", hash = "sha256:9a0cc69cd8ed60cba61f55de70b36c93e6130208ab3c3911a819e46bf0f50e91"}, + {file = "rdchiral-1.1.0.tar.gz", hash = "sha256:433e23b99cbb81fe4701d3abb84ec3ecd979e4486464f1d7058cf1beb5abf822"}, +] rdkit = [] regex = [ {file = "regex-2022.8.17-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:840063aa8eeb1dda07d7d7dee15648838bffef1d415f5f79061854a182a429aa"}, diff --git a/pyproject.toml b/pyproject.toml index 327210d..a65bc32 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] -name = "rxnutils" -version = "1.1.0" +name = "reaction_utils" +version = "1.1.1" description = "Utilities for working with reactions, reaction templates and template extraction" authors = ["Genheden, Samuel ", "Kannas, Christos "] license = "Apache-2.0" @@ -8,12 +8,15 @@ readme = "README.md" homepage = "https://github.com/MolecularAI/reaction_utils/" repository = "https://github.com/MolecularAI/reaction_utils/" documentation = "https://molecularai.github.io/reaction_utils/" +packages = [ + { include = "rxnutils" } +] [tool.poetry.dependencies] python = "^3.8" pandas = "^1.0.0" xxhash = "^2.0.0" -rdchiral = { git = "https://github.com/connorcoley/rdchiral.git" } +rdchiral = "^1.1.0" PyYAML = "^5.4.1" swifter = "^1.0.9" metaflow = "^2.6.3"