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
|
#!/bin/bash
# create binary *.deb packages
#set -x # DEBUG
mkdir -p build
cd build
cmake \
-DPYTHON_EXECUTABLE=/usr/bin/python3 \
-DRDK_INSTALL_INTREE=OFF \
-DRDK_BUILD_INCHI_SUPPORT=ON \
-DRDK_BUILD_AVALON_SUPPORT=ON \
-DRDK_BUILD_PYTHON_WRAPPERS=ON \
-DRDK_BUILD_CAIRO_SUPPORT=ON \
-DCMAKE_INSTALL_PREFIX=/usr \
../
nprocs=`getconf _NPROCESSORS_ONLN`
make -j $nprocs
cpack -G DEB
# # to install all necessary dependencies on Ubuntu
#sudo apt install -y \
# curl \
# wget \
# libboost-all-dev \
# libcairo2-dev \
# cmake \
# git \
# g++ \
# libeigen3-dev \
# python3 \
# libpython3-all-dev \
# python3-numpy \
# python3-pip \
# python3-pil \
# python3-six \
# python3-pandas
# # to install the freshly built rdkit packages
# sudo dpkg -i *.deb
|
