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(8.16.1/8.16.1) with ESMTP id 20FMo6XB084413; Sat, 15 Jan 2022 22:50:06 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 20FMo6XQ084410; Sat, 15 Jan 2022 22:50:06 GMT (envelope-from git) Date: Sat, 15 Jan 2022 22:50:06 GMT Message-Id: <202201152250.20FMo6XQ084410@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 7956546fbe61 - main - science/rdkit: Update 2021.03.5 -> 2021.09.4 List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 7956546fbe612962edff169ef41ded1a33c1f03e Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1642287006; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=9fPaMzt8ATj3dFzt3R1Z/lY2CPDE3LXLzUVojv9/Xc4=; b=XqyLlLGFB6Q3/Tv3IqirpCU5beerRb3Qjtl3LTbzIacRpyvskrI8DFC1MmzbR1rIkRdXwa mzjjzYQI3Z6SIbf/rvIZx+dHI93BfE3otm90Mub4+sMkAKJMXZx+XFfModpARTb+d7Ouni i2nIle4CsbiaqM5vjjx0inFAiVRDk8h7yXV/n7ilnwK1o8EP/R2J8+PN91F9fAjVeJyZUo 2JvGiBwrXDr+S3G38vn98eUfeYPna2uStPgqDnwLngxxL+5oVwvymLleVO3a/cAqdAXPYJ sUhnqquZ80U1bAHC0fFP6qWoP9pAlb5AQ/Cj8I0TfHlnJX/RZQeVH73gAcwI5w== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1642287006; a=rsa-sha256; cv=none; b=J1pL4SovmjjN9fTS3FDtU+sy0dzmomSjqdI0V6JdoKqHj7hVCnu75heCIROJy8Bh4SlyDL Gf+l67TihlkkVSF5mAdkSDHoXmycCddah5IZYZ9hkD0LIm/S0OEAdhrI3e7M+23n6pXg0Q SFcQ7czsZ/7tIP7COqBq0HG7NXhOtwc8q0mXJ4jhPT9NkaKVjMkDjl2pSXQjGkGBNAi3Q3 OaPv7MXtGP3kobwk/l/UafGW00Lgdjn7tgOVXeYKf2TRTdEyho++t6gID2quC+2LPUrkK1 XqrZ705BxkmGIbzK1p73dioinAj14dNMGqnaGVi3t4jKqYsjvVGMwCtLi89dSg== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=7956546fbe612962edff169ef41ded1a33c1f03e commit 7956546fbe612962edff169ef41ded1a33c1f03e Author: Yuri Victorovich AuthorDate: 2022-01-15 22:24:39 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-15 22:50:01 +0000 science/rdkit: Update 2021.03.5 -> 2021.09.4 PR: 261223 Reported by: diizzy@ --- science/rdkit/Makefile | 3 +-- science/rdkit/distinfo | 14 +++++++------- science/rdkit/pkg-plist | 19 ++++++++++--------- 3 files changed, 18 insertions(+), 18 deletions(-) diff --git a/science/rdkit/Makefile b/science/rdkit/Makefile index 2868887af376..732ddc6a73a7 100644 --- a/science/rdkit/Makefile +++ b/science/rdkit/Makefile @@ -1,7 +1,6 @@ PORTNAME= rdkit DISTVERSIONPREFIX= Release_ -DISTVERSION= 2021_03_5 -PORTREVISION= 1 +DISTVERSION= 2021_09_4 CATEGORIES= science MASTER_SITES= https://fonts.google.com/download?family=Comic%20Neue&dummy=/:font DISTFILES= Comic_Neue.zip:font diff --git a/science/rdkit/distinfo b/science/rdkit/distinfo index cb80fcfb30f2..9d1e8206a72c 100644 --- a/science/rdkit/distinfo +++ b/science/rdkit/distinfo @@ -1,7 +1,7 @@ -TIMESTAMP = 1629948497 -SHA256 (rdkit-2021.03.5/Comic_Neue.zip) = 9f254e5cd219c1aa9b1f18e73c2588d8cd8587ac16997eeff9adb0d556fa6461 -SIZE (rdkit-2021.03.5/Comic_Neue.zip) = 179735 -SHA256 (rdkit-2021.03.5/rdkit-rdkit-Release_2021_03_5_GH0.tar.gz) = ee7ed4189ab03cf805ab9db59121ab3ebcba4c799389d053046d7cab4dd8401e -SIZE (rdkit-2021.03.5/rdkit-rdkit-Release_2021_03_5_GH0.tar.gz) = 78195566 -SHA256 (rdkit-2021.03.5/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 -SIZE (rdkit-2021.03.5/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 +TIMESTAMP = 1642282565 +SHA256 (rdkit-2021.09.4/Comic_Neue.zip) = b90d32da89882e5eea971682a83efa0feac9e5d9db1e43070c9eea7a87f96ff5 +SIZE (rdkit-2021.09.4/Comic_Neue.zip) = 180686 +SHA256 (rdkit-2021.09.4/rdkit-rdkit-Release_2021_09_4_GH0.tar.gz) = ce192e85bbdc1dcf24d327197229099c8625ee20ef022fcbd980791fdbfc7203 +SIZE (rdkit-2021.09.4/rdkit-rdkit-Release_2021_09_4_GH0.tar.gz) = 78474802 +SHA256 (rdkit-2021.09.4/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 +SIZE (rdkit-2021.09.4/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 diff --git a/science/rdkit/pkg-plist b/science/rdkit/pkg-plist index a1d51f03145b..59fdb2622d46 100644 --- a/science/rdkit/pkg-plist +++ b/science/rdkit/pkg-plist @@ -625,6 +625,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/fmcs/fmcs %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/fmcs/fmcs.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/inchi.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/nbtests/github4823.ipynb %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdAbbreviations.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdCIPLabeler.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdChemReactions.so @@ -930,7 +931,6 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/util/HTMLPiddler.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/util/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/utils.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/12h.gif %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/cactvs.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/chemdraw.py @@ -941,9 +941,6 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/listutils.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/retest.txt %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/spiral.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/test1.gif -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/test2.gif -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/test3.gif %%DATADIR%%/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py %%DATADIR%%/Contrib/CMakeLists.txt %%DATADIR%%/Contrib/CalcLigRMSD/CalcLigRMSD.py @@ -1005,6 +1002,15 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%DATADIR%%/Contrib/Fastcluster/testdata/cdk2.sdf %%DATADIR%%/Contrib/Fastcluster/testdata/converted.smi %%DATADIR%%/Contrib/Fastcluster/testdata/sdf2smi.py +%%DATADIR%%/Contrib/FreeWilson/README.md +%%DATADIR%%/Contrib/FreeWilson/data/CHEMBL2321810.smi +%%DATADIR%%/Contrib/FreeWilson/data/CHEMBL2321810_act.csv +%%DATADIR%%/Contrib/FreeWilson/data/CHEMBL2321810_scaffold.mol +%%DATADIR%%/Contrib/FreeWilson/freewilson.py +%%DATADIR%%/Contrib/FreeWilson/pytest.ini +%%DATADIR%%/Contrib/FreeWilson/requirements.txt +%%DATADIR%%/Contrib/FreeWilson/setup.py +%%DATADIR%%/Contrib/FreeWilson/test/test_freewilson.py %%DATADIR%%/Contrib/Glare/README.txt %%DATADIR%%/Contrib/Glare/glare.py %%DATADIR%%/Contrib/IFG/README @@ -1111,11 +1117,6 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%DATADIR%%/Data/FragmentDescriptors.csv %%DATADIR%%/Data/FunctionalGroups.txt %%DATADIR%%/Data/Functional_Group_Hierarchy.txt -%%DATADIR%%/Data/MolStandardize/acid_base_pairs.txt -%%DATADIR%%/Data/MolStandardize/acid_base_pairs2.txt -%%DATADIR%%/Data/MolStandardize/fragmentPatterns.txt -%%DATADIR%%/Data/MolStandardize/normalizations.txt -%%DATADIR%%/Data/MolStandardize/tautomerTransforms.in %%DATADIR%%/Data/NCI/first_200.props.sdf %%DATADIR%%/Data/NCI/first_200.tpsa.csv %%DATADIR%%/Data/NCI/first_5K.smi