From cfaac4b2ed6acd97474358fcaf1958c261da5aa2 Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Sun, 15 Oct 2023 15:06:22 -0700 Subject: [PATCH] =?UTF-8?q?science/rdkit:=20update=202023=5F03=5F3=20?= =?UTF-8?q?=E2=86=92=202023=5F09=5F1?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Reported by: portscout --- science/rdkit/Makefile | 3 +-- science/rdkit/distinfo | 14 +++++++------- science/rdkit/pkg-plist | 18 ++++++++++++++++++ 3 files changed, 26 insertions(+), 9 deletions(-) diff --git a/science/rdkit/Makefile b/science/rdkit/Makefile index 9cbc613261dab..7948878b8d0b7 100644 --- a/science/rdkit/Makefile +++ b/science/rdkit/Makefile @@ -1,7 +1,6 @@ PORTNAME= rdkit DISTVERSIONPREFIX= Release_ -DISTVERSION= 2023_03_3 -PORTREVISION= 1 +DISTVERSION= 2023_09_1 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 d067803b84072..2762254441602 100644 --- a/science/rdkit/distinfo +++ b/science/rdkit/distinfo @@ -1,7 +1,7 @@ -TIMESTAMP = 1692346791 -SHA256 (rdkit-2023.03.3/Comic_Neue.zip) = b90d32da89882e5eea971682a83efa0feac9e5d9db1e43070c9eea7a87f96ff5 -SIZE (rdkit-2023.03.3/Comic_Neue.zip) = 180686 -SHA256 (rdkit-2023.03.3/rdkit-rdkit-Release_2023_03_3_GH0.tar.gz) = bdbf9a2e6988526bfeb8c56ce3cdfe2998d60ac289078e2215374288185e8c8d -SIZE (rdkit-2023.03.3/rdkit-rdkit-Release_2023_03_3_GH0.tar.gz) = 79473471 -SHA256 (rdkit-2023.03.3/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 -SIZE (rdkit-2023.03.3/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 +TIMESTAMP = 1697396118 +SHA256 (rdkit-2023.09.1/Comic_Neue.zip) = b90d32da89882e5eea971682a83efa0feac9e5d9db1e43070c9eea7a87f96ff5 +SIZE (rdkit-2023.09.1/Comic_Neue.zip) = 180686 +SHA256 (rdkit-2023.09.1/rdkit-rdkit-Release_2023_09_1_GH0.tar.gz) = e0ff8e330c98b93ac8277a59b2369d9a38027afadb4f03bb34c6924d445f08d5 +SIZE (rdkit-2023.09.1/rdkit-rdkit-Release_2023_09_1_GH0.tar.gz) = 79902100 +SHA256 (rdkit-2023.09.1/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 +SIZE (rdkit-2023.09.1/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 diff --git a/science/rdkit/pkg-plist b/science/rdkit/pkg-plist index b74d21d4f6c5a..296cc3c4db44d 100644 --- a/science/rdkit/pkg-plist +++ b/science/rdkit/pkg-plist @@ -165,9 +165,11 @@ include/rdkit/GraphMol/FragCatalog/FragCatParams.h include/rdkit/GraphMol/FragCatalog/FragCatalogEntry.h include/rdkit/GraphMol/FragCatalog/FragCatalogUtils.h include/rdkit/GraphMol/FragCatalog/FragFPGenerator.h +include/rdkit/GraphMol/GeneralizedSubstruct/XQMol.h include/rdkit/GraphMol/GenericGroups/GenericGroups.h include/rdkit/GraphMol/GraphMol.h include/rdkit/GraphMol/MMPA/MMPA.h +include/rdkit/GraphMol/MarvinParser/MarvinParser.h include/rdkit/GraphMol/MolAlign/AlignMolecules.h include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h include/rdkit/GraphMol/MolBundle.h @@ -225,6 +227,10 @@ include/rdkit/GraphMol/RGroupDecomposition/RGroupDecomp.h include/rdkit/GraphMol/RGroupDecomposition/RGroupDecompParams.h include/rdkit/GraphMol/ROMol.h include/rdkit/GraphMol/RWMol.h +include/rdkit/GraphMol/RascalMCES/RascalClusterOptions.h +include/rdkit/GraphMol/RascalMCES/RascalMCES.h +include/rdkit/GraphMol/RascalMCES/RascalOptions.h +include/rdkit/GraphMol/RascalMCES/RascalResult.h include/rdkit/GraphMol/ReducedGraphs/ReducedGraphs.h include/rdkit/GraphMol/Resonance.h include/rdkit/GraphMol/RingInfo.h @@ -387,6 +393,9 @@ lib/libRDKitForceFieldHelpers.so.1.%%SHLIB_VER%% lib/libRDKitFragCatalog.so lib/libRDKitFragCatalog.so.1 lib/libRDKitFragCatalog.so.1.%%SHLIB_VER%% +lib/libRDKitGeneralizedSubstruct.so +lib/libRDKitGeneralizedSubstruct.so.1 +lib/libRDKitGeneralizedSubstruct.so.1.%%SHLIB_VER%% lib/libRDKitGenericGroups.so lib/libRDKitGenericGroups.so.1 lib/libRDKitGenericGroups.so.1.%%SHLIB_VER%% @@ -399,6 +408,9 @@ lib/libRDKitInfoTheory.so.1.%%SHLIB_VER%% lib/libRDKitMMPA.so lib/libRDKitMMPA.so.1 lib/libRDKitMMPA.so.1.%%SHLIB_VER%% +lib/libRDKitMarvinParser.so +lib/libRDKitMarvinParser.so.1 +lib/libRDKitMarvinParser.so.1.%%SHLIB_VER%% lib/libRDKitMolAlign.so lib/libRDKitMolAlign.so.1 lib/libRDKitMolAlign.so.1.%%SHLIB_VER%% @@ -450,6 +462,9 @@ lib/libRDKitRDStreams.so.1.%%SHLIB_VER%% lib/libRDKitRGroupDecomposition.so lib/libRDKitRGroupDecomposition.so.1 lib/libRDKitRGroupDecomposition.so.1.%%SHLIB_VER%% +lib/libRDKitRascalMCES.so +lib/libRDKitRascalMCES.so.1 +lib/libRDKitRascalMCES.so.1.%%SHLIB_VER%% lib/libRDKitReducedGraphs.so lib/libRDKitReducedGraphs.so.1 lib/libRDKitReducedGraphs.so.1.%%SHLIB_VER%% @@ -615,6 +630,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ShowMols.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SimpleEnum/Enumerator.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SimpleEnum/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SpacialScore.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/BuilderUtils.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/SubshapeAligner.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/SubshapeBuilder.py @@ -645,6 +661,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdFMCS.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdFingerprintGenerator.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdForceFieldHelpers.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdGeneralizedSubstruct.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMHFPFingerprint.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMMPA.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolAlign.so @@ -657,6 +674,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolTransforms.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdPartialCharges.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdRGroupDecomposition.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdRascalMCES.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdReducedGraphs.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdSLNParse.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdShapeHelpers.so