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Code Issues Releases Activity

science/rdkit: Update 2017_09_3 -> 2018_03_1

Browse Source 
Port changes:
* Add GH_TUPLE for 2 new bundled dependencies
* Add BUILD_DEPENDS and post-extract script for the new rapidjson dependency

Reported by:	portscout
This commit is contained in:
Yuri Victorovich 2018-05-14 06:42:03 +00:00
parent 31f771db3d
commit 7c3a10472f
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=469854
3 changed files with 47 additions and 6 deletions
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12
science/rdkit/Makefile
View File

@ -2,8 +2,7 @@
PORTNAME= rdkit
DISTVERSIONPREFIX= Release_
DISTVERSION= 2017_09_3
PORTREVISION= 2
DISTVERSION= 2018_03_1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@ -12,11 +11,14 @@ COMMENT= Collection of cheminformatics and machine-learning software
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/license.txt
BUILD_DEPENDS= flex:textproc/flex
BUILD_DEPENDS= flex:textproc/flex \
rapidjson>=0:devel/rapidjson
LIB_DEPENDS= libboost_system.so:devel/boost-libs
USES= bison:build cmake:outsource eigen:3 python
USE_GITHUB= yes
GH_TUPLE= schrodinger:maeparser:8336829:maeparser/External/CoordGen/maeparser \
schrodinger:coordgenlibs:ede3191:coordgenlibs/External/CoordGen/coordgenlibs
USE_LDCONFIG= yes
CMAKE_OFF= RDK_INSTALL_INTREE RDK_USE_FLEXBISON \
@ -42,4 +44,8 @@ PYTHON_RUN_DEPENDS= ${PYNUMPY} \
PORTDOCS= *
post-extract:
@${MKDIR} ${WRKSRC}/External/rapidjson-1.1.0
@cd ${WRKSRC}/External/rapidjson-1.1.0 && ${LN} -s ${LOCALBASE}/include/rapidjson include
.include <bsd.port.mk>

10
science/rdkit/distinfo
View File

@ -1,3 +1,7 @@
TIMESTAMP = 1521697971
SHA256 (rdkit-rdkit-Release_2017_09_3_GH0.tar.gz) = 6a4d9e9eb0ca06cbcdc20505f0c6ea0b1167b4dcdf7d1185871ba16ce701a5f4
SIZE (rdkit-rdkit-Release_2017_09_3_GH0.tar.gz) = 29567648
TIMESTAMP = 1524726444
SHA256 (rdkit-rdkit-Release_2018_03_1_GH0.tar.gz) = 9edac0f57c963947b59dfe6f5a84cf3bd2d93ca7111d4d3cf883c9c61756905d
SIZE (rdkit-rdkit-Release_2018_03_1_GH0.tar.gz) = 30290905
SHA256 (schrodinger-maeparser-8336829_GH0.tar.gz) = b075902313b95e17057199591b90c801c922d63669e8900dea95bef74d41e600
SIZE (schrodinger-maeparser-8336829_GH0.tar.gz) = 24974
SHA256 (schrodinger-coordgenlibs-ede3191_GH0.tar.gz) = 85b1ab66647a523a87bee584533fa81315ea82fde42542aa59e1e08bdf734471
SIZE (schrodinger-coordgenlibs-ede3191_GH0.tar.gz) = 3721485

31
science/rdkit/pkg-plist
View File

@ -83,6 +83,7 @@ include/rdkit/GraphMol/ChemTransforms/ChemTransforms.h
include/rdkit/GraphMol/ChemTransforms/MolFragmenter.h
include/rdkit/GraphMol/Chirality.h
include/rdkit/GraphMol/Conformer.h
include/rdkit/GraphMol/CoordGen.h
include/rdkit/GraphMol/Depictor/DepictUtils.h
include/rdkit/GraphMol/Depictor/EmbeddedFrag.h
include/rdkit/GraphMol/Depictor/RDDepictor.h
@ -167,6 +168,8 @@ include/rdkit/GraphMol/MolDrawing/DrawingToCairo.h
include/rdkit/GraphMol/MolDrawing/DrawingToSVG.h
include/rdkit/GraphMol/MolDrawing/MolDrawing.h
include/rdkit/GraphMol/MolHash/MolHash.h
include/rdkit/GraphMol/MolInterchange/MolInterchange.h
include/rdkit/GraphMol/MolInterchange/details.h
include/rdkit/GraphMol/MolOps.h
include/rdkit/GraphMol/MolPickler.h
include/rdkit/GraphMol/MolTransforms/MolTransforms.h
@ -346,6 +349,9 @@ lib/libRDKitMolDraw2D.so.1.%%SHLIB_VER%%
lib/libRDKitMolHash.so
lib/libRDKitMolHash.so.1
lib/libRDKitMolHash.so.1.%%SHLIB_VER%%
lib/libRDKitMolInterchange.so
lib/libRDKitMolInterchange.so.1
lib/libRDKitMolInterchange.so.1.%%SHLIB_VER%%
lib/libRDKitMolTransforms.so
lib/libRDKitMolTransforms.so.1
lib/libRDKitMolTransforms.so.1.%%SHLIB_VER%%
@ -397,9 +403,15 @@ lib/libRDKitSubstructMatch.so.1.%%SHLIB_VER%%
lib/libRDKitTrajectory.so
lib/libRDKitTrajectory.so.1
lib/libRDKitTrajectory.so.1.%%SHLIB_VER%%
lib/libRDKitcoordgenlib.so
lib/libRDKitcoordgenlib.so.1
lib/libRDKitcoordgenlib.so.1.%%SHLIB_VER%%
lib/libRDKithc.so
lib/libRDKithc.so.1
lib/libRDKithc.so.1.%%SHLIB_VER%%
lib/libRDKitmaeparser.so
lib/libRDKitmaeparser.so.1
lib/libRDKitmaeparser.so.1.%%SHLIB_VER%%
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Avalon/__init__.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AllChem.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Pairs.py
@ -438,6 +450,7 @@ lib/libRDKithc.so.1.%%SHLIB_VER%%
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/EState/EState_VSA.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/EState/Fingerprinter.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/EState/__init__.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/EnumerateHeterocycles.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/EnumerateStereoisomers.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/FastSDMolSupplier.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/FeatFinderCLI.py
@ -521,6 +534,7 @@ lib/libRDKithc.so.1.%%SHLIB_VER%%
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/inchi.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdChemReactions.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdChemicalFeatures.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdCoordGen.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdDepictor.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdDistGeom.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdFMCS.so
@ -531,6 +545,7 @@ lib/libRDKithc.so.1.%%SHLIB_VER%%
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolChemicalFeatures.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolDescriptors.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolHash.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolInterchange.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolTransforms.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdPartialCharges.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdRGroupDecomposition.so
@ -847,8 +862,20 @@ lib/rdkit-targets.cmake
%%DATADIR%%/Contrib/ConformerParser/Wrap/test_list.py
%%DATADIR%%/Contrib/ConformerParser/test.cpp
%%DATADIR%%/Contrib/ConformerParser/test_list.py
%%DATADIR%%/Contrib/Fastcluster/README.md
%%DATADIR%%/Contrib/Fastcluster/cdk2.smi
%%DATADIR%%/Contrib/Fastcluster/centroid.tsv
%%DATADIR%%/Contrib/Fastcluster/clustered.tsv
%%DATADIR%%/Contrib/Fastcluster/clustered_parse.tsv
%%DATADIR%%/Contrib/Fastcluster/fastcluster.py
%%DATADIR%%/Contrib/Fastcluster/fp.tsv
%%DATADIR%%/Contrib/Fastcluster/testdata/cdk2.sdf
%%DATADIR%%/Contrib/Fastcluster/testdata/converted.smi
%%DATADIR%%/Contrib/Fastcluster/testdata/sdf2smi.py
%%DATADIR%%/Contrib/Glare/README.txt
%%DATADIR%%/Contrib/Glare/glare.py
%%DATADIR%%/Contrib/IFG/README
%%DATADIR%%/Contrib/IFG/ifg.py
%%DATADIR%%/Contrib/LEF/AddLabels.py
%%DATADIR%%/Contrib/LEF/ClusterFps.py
%%DATADIR%%/Contrib/LEF/CreateFps.py
@ -953,6 +980,7 @@ lib/rdkit-targets.cmake
%%DATADIR%%/Data/struchk/checkfgs.chk
%%DATADIR%%/Data/struchk/checkfgs.opt
%%DATADIR%%/Data/struchk/checkfgs.trn
%%DATADIR%%/Data/templates.mae
%%PYTHON%%%%DATADIR%%/Projects/DbCLI/CreateDb.py
%%PYTHON%%%%DATADIR%%/Projects/DbCLI/SearchDb.py
%%PYTHON%%%%DATADIR%%/Projects/DbCLI/TestDbCLI.py
@ -964,4 +992,7 @@ lib/rdkit-targets.cmake
%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr_q1.mol
%%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/pubchem.200.sdf
%%DATADIR%%/README
%%PYTHON%%%%DATADIR%%/Scripts/FeatFinderCLI.py
%%PYTHON%%%%DATADIR%%/Scripts/PythonFormat.py
%%PYTHON%%%%DATADIR%%/Scripts/README.md
%%DATADIR%%/license.txt