1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
|
SPELL=openbabel
if [[ $DEV_VER = y ]];then
VERSION=2.3.1
SOURCE_HASH=sha512:3cd20d0d8487ab4d8a9c9f1017fb36026cc07e9443b0b245eee23c5b39292cda5a752970a07ba18fb9da42599ba8677d7aa7662984e2552b827b2f88ecd4acd7
SOURCE=$SPELL-$VERSION.tar.gz
else
VERSION=2.3.1
SOURCE_HASH=sha512:3cd20d0d8487ab4d8a9c9f1017fb36026cc07e9443b0b245eee23c5b39292cda5a752970a07ba18fb9da42599ba8677d7aa7662984e2552b827b2f88ecd4acd7
SOURCE=$SPELL-$VERSION.tar.gz
fi
SOURCE_URL[0]=${SOURCEFORGE_URL}/${SPELL}/${SOURCE}
SOURCE_DIRECTORY=$BUILD_DIRECTORY/$SPELL-$VERSION
# SOURCE_GPG="gurus.gpg:${SOURCE}.sig"
WEB_SITE=http://openbabel.sourceforge.net/wiki/Main_Page
ENTERED=20031114
LICENSE[0]=GPL
KEYWORDS="science libs"
SHORT="Cross-platform library for converting some scientific formats"
cat << EOF
Open Babel is a project designed to pick up where Babel left off, as a
cross-platform program and library designed to interconvert between many
file formats used in molecular modeling and computational chemistry.
Features currently include:
* A huge variety of common chemical file formats, including SDF/MOL,
Mol2, PDB, SMILES, XYZ, CML... (details)
* Recognition of file type based on filename extension
* Chemical MIME support
* SMARTS matcher
* Flexible atom typer
* Flexible bond typer for perception of multiple bonds from atomic
coordinates
* Gasteiger partial charge calculation
* Hydrogen addition and deletion
* Isotope support, calculation of average and exact masses
* Automatic feature perception (rings, bonds, hybridization, aromaticity)
* Multiple conformer storage within molecules
* Command line conversion for multiple molecules in one file
* Command line interface
* Bitvector class
* Vector and matrix transformations
* Molecular test suite
* Open-source/Free Software under the GNU General Public License
* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
EOF
|
