svn commit: r482958 - in head/science: . coordgenlibs
Yuri Victorovich
yuri at FreeBSD.org
Thu Oct 25 07:37:00 UTC 2018
Author: yuri
Date: Thu Oct 25 07:36:58 2018
New Revision: 482958
URL: https://svnweb.freebsd.org/changeset/ports/482958
Log:
New port: science/coordgenlibs: Schrodinger-developed 2D coordinate generation
Added:
head/science/coordgenlibs/
head/science/coordgenlibs/Makefile (contents, props changed)
head/science/coordgenlibs/distinfo (contents, props changed)
head/science/coordgenlibs/pkg-descr (contents, props changed)
head/science/coordgenlibs/pkg-plist (contents, props changed)
Modified:
head/science/Makefile
Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile Thu Oct 25 07:24:36 2018 (r482957)
+++ head/science/Makefile Thu Oct 25 07:36:58 2018 (r482958)
@@ -51,6 +51,7 @@
SUBDIR += clhep
SUBDIR += clipper
SUBDIR += colt
+ SUBDIR += coordgenlibs
SUBDIR += coot
SUBDIR += cp2k
SUBDIR += crf++
Added: head/science/coordgenlibs/Makefile
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/coordgenlibs/Makefile Thu Oct 25 07:36:58 2018 (r482958)
@@ -0,0 +1,22 @@
+# $FreeBSD$
+
+PORTNAME= coordgenlibs
+DISTVERSIONPREFIX= v
+DISTVERSION= 1.1
+CATEGORIES= science
+
+MAINTAINER= yuri at FreeBSD.org
+COMMENT= Schrodinger-developed 2D coordinate generation
+
+LICENSE= BSD3CLAUSE
+LICENSE_FILE= ${WRKSRC}/LICENSE
+
+BUILD_DEPENDS= ${LOCALBASE}/include/boost/dynamic_bitset.hpp:devel/boost-libs
+LIB_DEPENDS= libmaeparser.so:science/maeparser
+
+USES= cmake:outsource compiler:c++11-lang localbase:ldflags
+USE_GITHUB= yes
+GH_ACCOUNT= schrodinger
+USE_LDCONFIG= yes
+
+.include <bsd.port.mk>
Added: head/science/coordgenlibs/distinfo
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/coordgenlibs/distinfo Thu Oct 25 07:36:58 2018 (r482958)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1540452456
+SHA256 (schrodinger-coordgenlibs-v1.1_GH0.tar.gz) = ed98793e819ed9a5c4bc1a10cb3335d335cbf69f84f35b78ba4a66389a8dea4f
+SIZE (schrodinger-coordgenlibs-v1.1_GH0.tar.gz) = 131353
Added: head/science/coordgenlibs/pkg-descr
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/coordgenlibs/pkg-descr Thu Oct 25 07:36:58 2018 (r482958)
@@ -0,0 +1,7 @@
+This is Schrodinger, Inc's 2D coordinate generation. The emphasis of these
+algorithms are on quality of 2D coordinates rather than speed of generation.
+The algorithm distinguishes itself from many others by doing well with both
+macrocycles and metal complexes. It also does extremely well on typical
+drug-like small molecules, and has been validated on millions of compounds.
+
+WWW: https://github.com/schrodinger/coordgenlibs
Added: head/science/coordgenlibs/pkg-plist
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/coordgenlibs/pkg-plist Thu Oct 25 07:36:58 2018 (r482958)
@@ -0,0 +1,20 @@
+include/coordgen/CoordgenFragmentBuilder.h
+include/coordgen/CoordgenFragmenter.h
+include/coordgen/CoordgenMacrocycleBuilder.h
+include/coordgen/CoordgenMinimizer.h
+include/coordgen/sketcherMinimizer.h
+include/coordgen/sketcherMinimizerAtom.h
+include/coordgen/sketcherMinimizerBendInteraction.h
+include/coordgen/sketcherMinimizerBond.h
+include/coordgen/sketcherMinimizerClashInteraction.h
+include/coordgen/sketcherMinimizerEZConstrainInteraction.h
+include/coordgen/sketcherMinimizerFragment.h
+include/coordgen/sketcherMinimizerInteraction.h
+include/coordgen/sketcherMinimizerMarchingSquares.h
+include/coordgen/sketcherMinimizerMaths.h
+include/coordgen/sketcherMinimizerMolecule.h
+include/coordgen/sketcherMinimizerResidue.h
+include/coordgen/sketcherMinimizerResidueInteraction.h
+include/coordgen/sketcherMinimizerRing.h
+include/coordgen/sketcherMinimizerStretchInteraction.h
+lib/libcoordgenlibs.so
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