Attachment 99571 Details for Bug 138670 – checkmol.shar

checkmol.shar

checkmol.shar (text/plain), 3.34 KB, created by Fernan Aguero on 2009-09-09 18:40:00 UTC

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Creator: Fernan Aguero

Created: 2009-09-09 18:40:00 UTC

Size: 3.34 KB

patch

obsolete

># This is a shell archive.  Save it in a file, remove anything before
># this line, and then unpack it by entering "sh file".  Note, it may
># create directories; files and directories will be owned by you and
># have default permissions.
>#
># This archive contains:
>#
>#	checkmol
>#	checkmol/Makefile
>#	checkmol/distinfo
>#	checkmol/pkg-descr
>#
>echo c - checkmol
>mkdir -p checkmol > /dev/null 2>&1
>echo x - checkmol/Makefile
>sed 's/^X//' >checkmol/Makefile << '70f7de408da5538b11531080bb84d9a2'
>X# New ports collection makefile for:	checkmol
>X# Date created:		23 Feb 2009
>X# Whom:	      		Fernan Aguero <fernan@iib.unsam.edu.ar>
>X#
>X# $FreeBSD$
>X#
>X
>XPORTNAME=	checkmol
>XPORTVERSION=	0.4a
>XCATEGORIES=	science
>XMASTER_SITES=	http://merian.pch.univie.ac.at/pch/download/chemistry/checkmol/
>XDISTNAME=	${PORTNAME}
>XEXTRACT_SUFX=	.pas
>X
>XMAINTAINER=	fernan@iib.unsam.edu.ar
>XCOMMENT=	Analyze molecules for the presence of functional groups
>X
>XUSE_FPC=	yes
>XPLIST_FILES=	bin/checkmol bin/matchmol
>X
>Xdo-extract:
>X	@${RM} -rf ${WRKDIR}
>X	@${MKDIR} ${WRKDIR}
>X	${CP} ${DISTDIR}/${DISTFILES} ${WRKDIR}/
>Xdo-build:
>X	cd ${WRKDIR}; ${LOCALBASE}/bin/fpc ${DISTFILES} -S2 -O3 -Op3
>Xdo-install:
>X	${INSTALL_PROGRAM} ${WRKDIR}/${PORTNAME} ${PREFIX}/bin/
>X	${LN} ${PREFIX}/bin/${PORTNAME} ${PREFIX}/bin/matchmol
>X
>X.include <bsd.port.mk>
>70f7de408da5538b11531080bb84d9a2
>echo x - checkmol/distinfo
>sed 's/^X//' >checkmol/distinfo << '7c360a0d53fa2797cd7278f2e0a7cd4f'
>XMD5 (checkmol.pas) = 01e7eacacf82e4ead63bf0c1113691e9
>XSHA256 (checkmol.pas) = c69bc8dfd99b0735b4359995ce1480883022d6dab0cb751a4fc22685496bd5d7
>XSIZE (checkmol.pas) = 443374
>7c360a0d53fa2797cd7278f2e0a7cd4f
>echo x - checkmol/pkg-descr
>sed 's/^X//' >checkmol/pkg-descr << '3c86ce68abc8324c2f163fa9dbe0e959'
>XWhat is checkmol/matchmol?
>X
>XCheckmol is a command-line utility program which reads molecular
>Xstructure files in different formats and analyzes the input
>Xmolecule for the presence of various functional groups and structural
>Xelements. At present, approx. 200 different functional groups are
>Xrecognized. This output can be easily placed into a database table,
>Xpermitting the creation of chemical databases with a functional group
>Xsearch option. Checkmol also outputs a set of statistical values derived
>Xfrom a given molecule, which can also be used for quick retrieval from a
>Xdatabase. These values include: the number of atoms, bonds, and rings,
>Xthe number of differently hybridized carbon, oxgen, and nitrogen atoms,
>Xthe number of C=O double bonds, the number of rings of different sizes,
>Xthe number of rings containing nitrogen, oxygen, sulfur, the number of
>Xaromatic rings, the number of heterocyclic rings, etc. The combination
>Xof all of these values for a given molecule represents some kind of
>X"fingerprint" which is useful for rapid pre-selection in a database
>Xstructure/substructure search prior to a full atom-by-atom match.
>X
>XMatchmol complements the capabilities of checkmol. It compares two (or
>Xmore) molecular structures and determines whether one of them is a
>Xsubstructure of the other one. This is done by a full atom-by-atom
>Xcomparison of the input structures. Thus, matchmol can be used as a
>Xback-end program for structure/substructure search operations in
>Xchemical databases.
>X
>XThe port installs both checkmol and matchmol.
>X
>XWWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html
>3c86ce68abc8324c2f163fa9dbe0e959
>exit

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Attachments on bug 138670: 99571