EPAM Indigo projects

Licensed under the Apache License version 2.0

Introduction

This repository includes:

Bingo: Chemistry search engine for Oracle, Microsoft SQL Server and PostgreSQL databases
Bingo-Elastic: Set of APIs for efficient chemistry search in Elasticsearch
- Java API. Full README is available here
- Python API. Full README is available here
Indigo: Universal cheminformatics library with bindings to .NET, Java, Python, R and WebAssembly, 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

Changelogs could be found here:

Download

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

Bindings in public repositories:

.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
core: Core algorithms and data structures sources
third_party: sources for third-party libraries
utils: utilities 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.

Preinstalled build tools

To build the project from the sources, the following tools should be installed:

GIT 1.8.2+
C/C++ compilers with C++14 support (GCC, Clang and MSVC are officially supported)
CMake 3.4+
Python 3.6+
JDK 1.8+
.NET Standard 2.0+
Emscripten SDK
Ninja

Build instruction

Create build folder and use cmake with desired options. For instance:

Indigo/build>cmake .. -DBUILD_INDIGO=ON -DBUILD_INDIGO_WRAPPERS=ON -DBUILD_INDIGO_UTILS=ON

To build Indigo from console:

Indigo/build>cmake --build . --config Release --target all

or any of the following targets could be specified: --target { indigo-dotnet | indigo-java | indigo-python } Build results could be collected from Indigo/dist folder.

How to build Indigo-WASM

Build tools prerequisites

Make sure git is running from path:

>git --version
git version 2.26.2.windows.1

Python (https://www.python.org/downloads/)

Make sure python is running from path:

>python --version
Python 3.9.0

cmake (https://cmake.org/download/)

Make sure cmake is running from path:

>cmake --version
cmake version 3.18.4

Install ninja (https://github.com/ninja-build/ninja/releases)

Download corresponding ninja-xxx.zip and unpack to folder on path. Make sure it's running from path:

>ninja --version
1.10.2

Install emscripten sdk (https://github.com/emscripten-core/emsdk)

>git clone https://github.com/emscripten-core/emsdk.git
>cd emsdk
>./emsdk install latest
>./emsdk activate latest
>source ./emsdk_env.sh

Note: On Windows, run emsdk instead of ./emsdk, and emsdk_env.bat instead of source ./emsdk_env.sh.

Get Indigo sources

Clone (or checkout) Indigo repository, branch feature/246-indigo-ketcher

>git clone https://github.com/epam/Indigo.git --branch feature/246-indigo-ketcher

Build Indigo

For each new session, set environment anew:

>cd emsdk
>./emsdk activate latest

If fresh build:

>mkdir build
>cd build

Now build:

>emcmake cmake .. -DCMAKE_BUILD_TYPE=Debug -G Ninja
>ninja indigo-ketcher-js-test

f1nzer/Indigo