git: cfaac4b2ed6a - main - science/rdkit: update 2023_03_3 → 2023_09_1

Go to: [ bottom of page ] [ top of archives ] [ this month ]
From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Sun, 15 Oct 2023 22:06:40 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=cfaac4b2ed6acd97474358fcaf1958c261da5aa2

commit cfaac4b2ed6acd97474358fcaf1958c261da5aa2
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-10-15 22:06:22 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-10-15 22:06:36 +0000

    science/rdkit: update 2023_03_3 → 2023_09_1
    
    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 9cbc613261da..7948878b8d0b 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 d067803b8407..276225444160 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 b74d21d4f6c5..296cc3c4db44 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