ports/138673: [new port] science/mol2ps
Fernan Aguero
fernan at iib.unsam.edu.ar
Wed Sep 9 18:10:02 UTC 2009
>Number: 138673
>Category: ports
>Synopsis: [new port] science/mol2ps
>Confidential: no
>Severity: non-critical
>Priority: low
>Responsible: freebsd-ports-bugs
>State: open
>Quarter:
>Keywords:
>Date-Required:
>Class: change-request
>Submitter-Id: current-users
>Arrival-Date: Wed Sep 09 18:10:01 UTC 2009
>Closed-Date:
>Last-Modified:
>Originator: Fernan Aguero
>Release: FreeBSD 6.3-RELEASE-p1 i386
>Organization:
IIB-UNSAM
>Environment:
FreeBSD gama.iib.unsam.edu.ar 6.3-RELEASE-p1 FreeBSD 6.3-RELEASE-p1 #0:
Wed Apr 2 18:37:14 ART 2008
fernan at gama.iib.unsam.edu.ar:/usr/obj/freebsd/freebsd-6.3/src/sys/GAMA
i386
<machine, os, target, libraries (multiple lines)>
>Description:
<precise description of the problem (multiple lines)>
Please add the mol2ps port to the FreeBSD ports collection.
Thanks!
>How-To-Repeat:
<code/input/activities to reproduce the problem (multiple lines)>
>Fix:
<how to correct or work around the problem, if known (multiple lines)>
--- mol2ps.shar begins here ---
# 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:
#
# mol2ps
# mol2ps/Makefile
# mol2ps/distinfo
# mol2ps/pkg-descr
# mol2ps/files
# mol2ps/files/color.conf
#
echo c - mol2ps
mkdir -p mol2ps > /dev/null 2>&1
echo x - mol2ps/Makefile
sed 's/^X//' >mol2ps/Makefile << 'f4b47c8a8f24d66abad1e19079b50e2e'
X# New ports collection makefile for: mol2ps
X# Date created: 23 Feb 2009
X# Whom: Fernan Aguero <fernan at iib.unsam.edu.ar>
X#
X# $FreeBSD$
X#
X
XPORTNAME= mol2ps
XPORTVERSION= 0.1e
XCATEGORIES= science
XMASTER_SITES= http://merian.pch.univie.ac.at/pch/download/chemistry/${PORTNAME}/
XDISTNAME= ${PORTNAME}
XEXTRACT_SUFX= .pas
X
XMAINTAINER= fernan at iib.unsam.edu.ar
XCOMMENT= Read molecular structure files and generate Postscript output
X
XUSE_FPC= yes
XPLIST_FILES= bin/${PORTNAME} ${DATADIR}/color.conf
X
Xdo-extract:
X @${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} ${PREFIX}/bin/
X @${MKDIR} ${DATADIR}
X ${INSTALL_DATA} ${FILESDIR}/color.conf ${DATADIR}
X
X.include <bsd.port.mk>
f4b47c8a8f24d66abad1e19079b50e2e
echo x - mol2ps/distinfo
sed 's/^X//' >mol2ps/distinfo << '122cb6635c992881f31bc1a07336a57e'
XMD5 (mol2ps.pas) = 9bc6475e8d54827dca10a9b9a1994d61
XSHA256 (mol2ps.pas) = 9e8b46132b8d1f5baea08231c04dd5a3051c52b5ca8da5a38141753a1344506f
XSIZE (mol2ps.pas) = 165111
122cb6635c992881f31bc1a07336a57e
echo x - mol2ps/pkg-descr
sed 's/^X//' >mol2ps/pkg-descr << 'a54e2f3be3e38370cd9573388cd8a20a'
Xmol2ps is a freely available command-line utility program which reads
Xmolecular structure files in different formats and generates
XPostscript output for 2D display. The Postscript file can then be used
Xe.g. for creating a bitmap file, using a Postscript interpreter like
XGhostscript.
X
XAs input files, MDL molfiles and SD files (*.mol, *.sdf; 2D and 3D),
XAlchemy molfiles (*.mol), and Sybyl mol2 files (*.mol2) are accepted
Xby mol2ps, the preferred format is the MDL molfile format. At present,
Xit is not intended to extend the number of supported input file
Xformats, as there are powerful file format converters available, such
Xas OpenBabel (see biology/babel port).
X
XThe main purpose of mol2ps is to create small, but high-quality 2D
Xpictures of molecules for display on web pages. Especially for
Xweb-based molecular structure databases it is quite useful to have
Xpre-built pictures for display in hitlists instead of invoking browser
Xplugins, Java applets, or server-side programs for display of the
Xindividual structures.
X
XWWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/mol2ps.html
a54e2f3be3e38370cd9573388cd8a20a
echo c - mol2ps/files
mkdir -p mol2ps/files > /dev/null 2>&1
echo x - mol2ps/files/color.conf
sed 's/^X//' >mol2ps/files/color.conf << 'c18d15373c5735c7a7780b7cbf62d6a6'
XH 0 0 0
XD 0 0 255
XT 0 0 255
XHe 255 51 204
XLi 102 0 0
XBe 0 204 102
XB 0 255 51
XC 255 0 51
XN 0 0 255
XO 204 51 0
XF 255 153 51
XNe 255 51 204
XNa 0 0 255
XMg 51 102 51
XAl 153 153 153
XSi 255 153 51
XP 255 204 0
XS 255 204 51
XCl 0 255 51
XAr 255 51 204
XK 255 51 204
XCa 153 153 153
XSc 255 51 204
XTi 255 51 204
XV 255 51 204
XCr 0 255 102
XMn 153 153 153
XFe 255 204 0
XCo 255 51 204
XNi 153 51 51
XCu 204 102 0
XZn 204 102 204
XGa 255 51 204
XGe 255 51 204
XAs 255 51 204
XSe 255 51 204
XBr 204 102 0
XKr 255 51 204
XRb 255 51 204
XSr 255 51 204
XY 255 51 204
XZr 255 51 204
XNb 255 51 204
XMo 255 51 204
XTc 255 51 204
XRu 255 51 204
XRh 255 51 204
XPd 255 51 204
XAg 153 153 153
XCd 255 51 204
XIn 255 51 204
XSn 255 51 204
XSb 255 51 204
XTe 255 51 204
XI 255 0 204
XXe 255 51 204
XCs 255 51 204
XBa 255 51 204
XLu 255 51 204
XHf 255 51 204
XTa 255 51 204
XW 255 51 204
XRe 255 51 204
XOs 255 51 204
XIr 255 51 204
XPt 255 51 204
XAu 255 51 204
XHg 255 51 204
XTl 255 51 204
XPb 255 51 204
XBi 255 51 204
XPo 255 51 204
XAt 255 51 204
XRn 255 51 204
XFr 255 51 204
XRa 255 51 204
XLr 255 51 204
XRf 255 51 204
XDb 255 51 204
XSg 255 51 204
XBh 255 51 204
XHs 255 51 204
XMt 255 51 204
XDs 255 51 204
XRg 255 51 204
XUu 255 51 204
XLa 255 51 204
XCe 255 51 204
XPr 255 51 204
XNd 255 51 204
XPm 255 51 204
XSm 255 51 204
XEu 255 51 204
XGd 255 51 204
XTb 255 51 204
XDy 255 51 204
XHo 255 51 204
XEr 255 51 204
XTm 255 51 204
XYb 255 51 204
XAc 255 51 204
XTh 255 51 204
XPa 255 51 204
XU 255 51 204
XNp 255 51 204
XPu 255 51 204
XAm 255 51 204
XCm 255 51 204
XBk 255 51 204
XCf 255 51 204
XEs 255 51 204
XFm 255 51 204
XMd 255 51 204
XNo 255 51 204
c18d15373c5735c7a7780b7cbf62d6a6
exit
--- mol2ps.shar ends here ---
>Release-Note:
>Audit-Trail:
>Unformatted:
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