3 files changed, 61 insertions, 0 deletions

diff --git a/science/checkmol/Makefile b/science/checkmol/Makefile
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index 000000000000..614a4c2728aa
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+++ b/science/checkmol/Makefile
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+# New ports collection makefile for:	checkmol
+# Date created:		23 Feb 2009
+# Whom:	      		Fernan Aguero <fernan@iib.unsam.edu.ar>
+#
+# $FreeBSD$
+#
+
+PORTNAME=	checkmol
+PORTVERSION=	0.4a
+CATEGORIES=	science
+MASTER_SITES=	http://merian.pch.univie.ac.at/pch/download/chemistry/checkmol/
+DISTNAME=	${PORTNAME}
+EXTRACT_SUFX=	.pas
+
+MAINTAINER=	fernan@iib.unsam.edu.ar
+COMMENT=	Analyze molecules for the presence of functional groups
+
+USE_FPC=	yes
+PLIST_FILES=	bin/checkmol bin/matchmol
+
+do-extract:
+	@${RM} -rf ${WRKDIR}
+	@${MKDIR} ${WRKDIR}
+	${CP} ${DISTDIR}/${DISTFILES} ${WRKDIR}/
+do-build:
+	cd ${WRKDIR}; ${LOCALBASE}/bin/fpc ${DISTFILES} -S2 -O3 -Op3
+do-install:
+	${INSTALL_PROGRAM} ${WRKDIR}/${PORTNAME} ${PREFIX}/bin/
+	${LN} ${PREFIX}/bin/${PORTNAME} ${PREFIX}/bin/matchmol
+
+.include <bsd.port.mk>
diff --git a/science/checkmol/distinfo b/science/checkmol/distinfo
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index 000000000000..0d3f6287739f
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+++ b/science/checkmol/distinfo
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+MD5 (checkmol.pas) = 01e7eacacf82e4ead63bf0c1113691e9
+SHA256 (checkmol.pas) = c69bc8dfd99b0735b4359995ce1480883022d6dab0cb751a4fc22685496bd5d7
+SIZE (checkmol.pas) = 443374
diff --git a/science/checkmol/pkg-descr b/science/checkmol/pkg-descr
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+++ b/science/checkmol/pkg-descr
@@ -0,0 +1,27 @@
+Checkmol is a command-line utility program which reads molecular
+structure files in different formats and analyzes the input
+molecule for the presence of various functional groups and structural
+elements. At present, approx. 200 different functional groups are
+recognized. This output can be easily placed into a database table,
+permitting the creation of chemical databases with a functional group
+search option. Checkmol also outputs a set of statistical values derived
+from a given molecule, which can also be used for quick retrieval from a
+database. These values include: the number of atoms, bonds, and rings,
+the number of differently hybridized carbon, oxgen, and nitrogen atoms,
+the number of C=O double bonds, the number of rings of different sizes,
+the number of rings containing nitrogen, oxygen, sulfur, the number of
+aromatic rings, the number of heterocyclic rings, etc. The combination
+of all of these values for a given molecule represents some kind of
+"fingerprint" which is useful for rapid pre-selection in a database
+structure/substructure search prior to a full atom-by-atom match.
+
+Matchmol complements the capabilities of checkmol. It compares two (or
+more) molecular structures and determines whether one of them is a
+substructure of the other one. This is done by a full atom-by-atom
+comparison of the input structures. Thus, matchmol can be used as a
+back-end program for structure/substructure search operations in
+chemical databases.
+
+The port installs both checkmol and matchmol.
+
+WWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html