Universal cheminformatics libraries, utilities and database search tools
C++ Java C# C Python PLSQL Other

README.md

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EPAM Indigo projects

Copyright (c) 2009-2015 EPAM Systems GNU General Public License version 3

Introduction

This repository includes:

  • Bingo: Chemistry search engine for Oracle, Microsoft SQL Server and PostgreSQL databases
  • Indigo: Universal cheminformatics library, 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 documentations is available at http://lifescience.opensource.epam.com

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

Source code organization

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:

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+)

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

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

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

Mac OS (Clang 3.5+)

build_scripts/indigo-release-libs.py --preset=mac10.12
build_scripts/indigo-release-utils.py --preset=mac10.102

Other

There are different cmake presets: win32-2013, win64-2013, win32-2015, win64-2015, win32-mingw, linux32, linux32-universal, linux64, linux64-universal, mac10.7, mac10.8, mac10.9, mac10.10, mac10.11, mac10.12

Wrappers

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

build_scripts\indigo-make-by-libs.py --type=java

Available types: java, dotnet, python