Tue Nov 3 20:17:59 2020 UTC ()
New package, coordgenlibs-1.4.2.
Part of PR pkg/55755.
This is Schroedinger, Inc's 2D coordinate generation. It was formerly
proprietary code, but is now released under the BSD license.
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.
(bsiegert)
diff -r1.57 -r1.58 pkgsrc/biology/Makefile
diff -r0 -r1.1 pkgsrc/biology/coordgenlibs/DESCR
diff -r0 -r1.1 pkgsrc/biology/coordgenlibs/Makefile
diff -r0 -r1.1 pkgsrc/biology/coordgenlibs/PLIST
diff -r0 -r1.1 pkgsrc/biology/coordgenlibs/buildlink3.mk
diff -r0 -r1.1 pkgsrc/biology/coordgenlibs/distinfo
--- pkgsrc/biology/Makefile 2020/11/03 16:41:26 1.57
+++ pkgsrc/biology/Makefile 2020/11/03 20:17:59 1.58
@@ -1,4 +1,4 @@
-# $NetBSD: Makefile,v 1.57 2020/11/03 16:41:26 bsiegert Exp $
+# $NetBSD: Makefile,v 1.58 2020/11/03 20:17:59 bsiegert Exp $
#
COMMENT= Software for the biological sciences
@@ -16,6 +16,7 @@
SUBDIR+= chemtool
SUBDIR+= clustalw
SUBDIR+= coalesce
+SUBDIR+= coordgenlibs
SUBDIR+= fastDNAml
SUBDIR+= fastp
SUBDIR+= fluctuate
This is Schroedinger, Inc's 2D coordinate generation. It was formerly
proprietary code, but is now released under the BSD license.
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.
# $NetBSD: Makefile,v 1.1 2020/11/03 20:17:59 bsiegert Exp $
GITHUB_TAG= v${PKGVERSION_NOREV}
DISTNAME= coordgenlibs-1.4.2
CATEGORIES= biology
MASTER_SITES= ${MASTER_SITE_GITHUB:=schrodinger/}
MAINTAINER= bsiegert@NetBSD.org
HOMEPAGE= https://github.com/schrodinger/coordgenlibs/
COMMENT= 2D coordinate generation for molecules
LICENSE= modified-bsd
USE_CMAKE= yes
USE_LANGUAGES= c c++
.include "../../biology/maeparser/buildlink3.mk"
.include "../../devel/boost-libs/buildlink3.mk"
.include "../../mk/bsd.pkg.mk"
@comment $NetBSD: PLIST,v 1.1 2020/11/03 20:17:59 bsiegert Exp $
include/coordgen/CoordgenConfig.hpp
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/cmake/coordgen-config-noconfig.cmake
lib/cmake/coordgen-config.cmake
lib/libcoordgen.so
lib/libcoordgen.so.1
lib/libcoordgen.so.${PKGVERSION}
# $NetBSD: buildlink3.mk,v 1.1 2020/11/03 20:17:59 bsiegert Exp $
BUILDLINK_TREE+= coordgenlibs
.if !defined(COORDGENLIBS_BUILDLINK3_MK)
COORDGENLIBS_BUILDLINK3_MK:=
BUILDLINK_API_DEPENDS.coordgenlibs+= coordgenlibs>=1.4.2
BUILDLINK_PKGSRCDIR.coordgenlibs?= ../../biology/coordgenlibs
.include "../../biology/maeparser/buildlink3.mk"
.include "../../devel/boost-libs/buildlink3.mk"
.endif # COORDGENLIBS_BUILDLINK3_MK
BUILDLINK_TREE+= -coordgenlibs
$NetBSD: distinfo,v 1.1 2020/11/03 20:17:59 bsiegert Exp $
SHA1 (coordgenlibs-1.4.2.tar.gz) = cd6b1a6be1e1735324625e21192b53ec475f5667
RMD160 (coordgenlibs-1.4.2.tar.gz) = 15e5d8dbe875fbdadae963b73d66c1070e08c7c3
SHA512 (coordgenlibs-1.4.2.tar.gz) = a1cd2611893cc04e1423fdc32c428a574cfc03d9a76cfb935dd5aa991157f462e78a8460b9f6748f422a2d0d78bed93759e5c3f03e361665331ed8df8cb78fad
Size (coordgenlibs-1.4.2.tar.gz) = 155306 bytes