diff options
| -rw-r--r-- | .SRCINFO | 18 | ||||
| -rw-r--r-- | PKGBUILD | 47 | ||||
| -rw-r--r-- | fix_linking.patch | 13 |
3 files changed, 78 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..8fd76a681e72 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,18 @@ +pkgbase = molblocks + pkgdesc = A suite to break small molecules into chemically meaningful fragments + pkgver = 0.1 + pkgrel = 1 + url = https://compbio.cs.princeton.edu/molblocks/ + arch = x86_64 + license = GPL3 + makedepends = gcc + makedepends = patch + makedepends = make + depends = openbabel2 + source = https://compbio.cs.princeton.edu/molblocks/molblocks.tar.gz + source = fix_linking.patch + sha1sums = f9cf416d89a282e6dd75a114faef9aa822ded6a6 + sha1sums = ef8909111347af97ef4c70e296f6d881fbb2a892 + +pkgname = molblocks + diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..7881efcddcd9 --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,47 @@ +# Maintainer: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com + +pkgname=molblocks +pkgver=0.1 +pkgrel=1 +pkgdesc="A suite to break small molecules into chemically meaningful fragments" +url="https://compbio.cs.princeton.edu/molblocks/" +license=("GPL3") +arch=(x86_64) +depends=(openbabel2) +makedepends=(gcc patch make) +source=("https://compbio.cs.princeton.edu/molblocks/molblocks.tar.gz" + "fix_linking.patch") +sha1sums=('f9cf416d89a282e6dd75a114faef9aa822ded6a6' + 'ef8909111347af97ef4c70e296f6d881fbb2a892') + +prepare() { + cd "${srcdir}/molblocks" + + patch -Np0 -i "${srcdir}/fix_linking.patch" +} + +build() { + cd "${srcdir}/molblocks" + + make +} + + +package() { + cd "${srcdir}/molblocks" + + # create directories + mkdir -p "${pkgdir}/usr/bin" + mkdir -p "${pkgdir}/usr/share/molblocks" + + # install binaries + install -Dm755 "${srcdir}/molblocks/analyze" "${pkgdir}/usr/bin/mb-analyze" + install -Dm755 "${srcdir}/molblocks/fragment" "${pkgdir}/usr/bin/mb-fragment" + + # install data + cp -r "${srcdir}/molblocks/exampleAntiNeopl" "${pkgdir}/usr/share/molblocks/" + cp -r "${srcdir}/molblocks/exampleCephalosp" "${pkgdir}/usr/share/molblocks/" + install -Dm644 "${srcdir}/molblocks/BRICS.txt" "${pkgdir}/usr/share/molblocks/BRICS.txt" + install -Dm644 "${srcdir}/molblocks/CCQ.txt" "${pkgdir}/usr/share/molblocks/CCQ.txt" + install -Dm644 "${srcdir}/molblocks/RECAP.txt" "${pkgdir}/usr/share/molblocks/RECAP.txt" +} diff --git a/fix_linking.patch b/fix_linking.patch new file mode 100644 index 000000000000..3bc689cbb075 --- /dev/null +++ b/fix_linking.patch @@ -0,0 +1,13 @@ +--- Makefile 2013-10-24 18:44:45.000000000 +0400 ++++ Makefile 2020-02-14 17:52:48.328016664 +0300 +@@ -1,8 +1,8 @@ + CXXFLAGS := -O3 -Wall +-INCLUDES := -Iboost -I/usr/local/include/openbabel-2.0 +-LIBS=-L/usr/local/lib -lm -lopenbabel ++INCLUDES := -Iboost -I/usr/include/openbabel-2.0 ++LIBS=-L/usr/local/lib -lm -l:libopenbabel.so.5 + + all: fragment analyze + + fragment: fragment.C + g++ $(CXXFLAGS) -o fragment fragment.C utilities.C $(INCLUDES) $(LIBS) |