Indigo.Net 1.4.0-beta.12

EPAM Indigo projects

Copyright (c) 2009 to present EPAM Systems Apache License version 2.0

Introduction

This repository includes:

• Bingo: Chemistry search engine for Oracle, Microsoft SQL Server and PostgreSQL databases
• Indigo: Universal cheminformatics library with bindings to .NET, Java and Python, and the following tools:

• Legio: GUI application for combinatorial chemistry
• ChemDiff: Visual comparison of two SDF or SMILES files
• indigo-depict: Molecule and reaction rendering utility
• indigo-cano: Canonical SMILES generator
• indigo-deco: R-Group deconvolution utility

Detailed documentation is available at http://lifescience.opensource.epam.com

Download

https://lifescience.opensource.epam.com/download/indigo/index.html

Bindings:

• .NET: https://www.nuget.org/packages/Indigo.Net
• Java: https://search.maven.org/search?q=g:com.epam.indigo
• Python: https://pypi.org/project/epam.indigo/

Source code organization

Main directory structure layout:

• api: Indigo API sources
• bingo: Bingo sources
• build_scripts: CMake and python scripts for building all the sources
• third_party: sources for third-party libraries
• utils: utilities sources
• common|graph|layout|molecule|reaction|render2d: indigo-core sources

Each project is placed in the corresponding directory with CMakeList.txt configuration file, that does not include other projects. In order to build the whole project with the correct references you need to use CMake configurations from the build_scripts directory.

Build instructions

All the CMake projects are placed in build_scripts directories. You can use them manually, or execute preconfigured scripts that does all the job.

Bingo build instructions

To generate project configuration, build the source code, and create the archives for installation you need to execute build_scripts/bingo-release.py:

python build_scripts/bingo-release.py --preset=linux32 --dbms=[postgres|oracle|sqlserver]

The are different cmake presets: linux32, linux64, win32, win64, mac10.7 (and also all later mac10.x versions)

Indigo build instructions

To generate project configuration, build the source code, and create the archives for installation you need to execute build_scripts/indigo-release-libs.py and build_scripts/indigo-release-utils.py:

Linux (GCC 4.9+ or Clang 3.5+)

APT-based requirements (Debian or Ubuntu):

sudo apt install cmake libfreetype6-dev libfontconfig1-dev

RPM-based requirements (RedHat, CentOS, Fedora): install Developer Toolset if your OS does not have GCC 4.9+ and then install dependencies:

sudo yum install cmake freetype-devel fontconfig-devel

Build libraries and utils:

python build_scripts/indigo-release-libs.py --preset=linux64
python build_scripts/indigo-release-utils.py --preset=linux64

Windows (Microsoft Visual Studio 2013+ or MinGW with GCC version 4.9+)

python build_scripts/indigo-release-libs.py --preset=win64-2013
python build_scripts/indigo-release-utils.py --preset=win64-2013

Mac OS (Clang 3.5+)

python build_scripts/indigo-release-libs.py --preset=mac10.14
python build_scripts/indigo-release-utils.py --preset=mac10.14

Other

There are different cmake presets:

• win32-2013, win64-2013: Visual Studio 2013
• win32-2015, win64-2015: Visual Studio 2015
• win32-2017, win64-2017: Visual Studio 2017
• win32-2019, win64-2019: Visual Studio 2019
• win32-mingw: MinGW
• win64-mingw: MinGW-w64
• linux32, linux64: GCC or Clang on Linux with C++11 support
• linux32-universal, linux64-universal: GCC on Linux with statically linked libstdc++ for using on older Linux systems without C++11 support
• mac10.7, mac10.8, mac10.9, mac10.10, mac10.11, mac10.12, mac10.12, mac10.13, mac10.14, mac10.15: target Mac OS X or macOS
• mac-universal: targeting Mac OS X 10.7 as first version with C++11 support, should work on all Mac OS X 10.7+ systems

Wrappers

To generate Java, C#, or Python wrappers after build the binaries you need to execute

python build_scripts/indigo-make-by-libs.py --type=java

Available types: java, dotnet, python