Date: Thu, 25 Oct 2018 07:36:58 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r482958 - in head/science: . coordgenlibs Message-ID: <201810250736.w9P7awHl032602@repo.freebsd.org>
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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@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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