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New port: science/coordgenlibs: Schrodinger-developed 2D coordinate generation

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This commit is contained in:
Yuri Victorovich 2018-10-25 07:36:58 +00:00
parent 540b0cdd6e
commit aa05902c83
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=482958
5 changed files with 53 additions and 0 deletions
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1
science/Makefile
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@ -51,6 +51,7 @@
SUBDIR += clhep
SUBDIR += clipper
SUBDIR += colt
SUBDIR += coordgenlibs
SUBDIR += coot
SUBDIR += cp2k
SUBDIR += crf++

22
science/coordgenlibs/Makefile Normal file
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# $FreeBSD$
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>

3
science/coordgenlibs/distinfo Normal file
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@ -0,0 +1,3 @@
TIMESTAMP = 1540452456
SHA256 (schrodinger-coordgenlibs-v1.1_GH0.tar.gz) = ed98793e819ed9a5c4bc1a10cb3335d335cbf69f84f35b78ba4a66389a8dea4f
SIZE (schrodinger-coordgenlibs-v1.1_GH0.tar.gz) = 131353

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science/coordgenlibs/pkg-descr Normal file
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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

20
science/coordgenlibs/pkg-plist Normal file
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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