git: 7956546fbe61 - main - science/rdkit: Update 2021.03.5 -> 2021.09.4

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Sat, 15 Jan 2022 22:50:06 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=7956546fbe612962edff169ef41ded1a33c1f03e

commit 7956546fbe612962edff169ef41ded1a33c1f03e
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-01-15 22:24:39 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
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