# IT4Innovations 2018

easyblock = 'CMakeMake'

name = 'RDKit'
version = '2018.09.1'
versionsuffix = '-Py-2.7'

homepage = "https://www.rdkit.org"
description = """Open source toolkit for cheminformatics
Business-friendly BSD license
Core data structures and algorithms in C++
Python (2.x and 3.x) wrappers generated using Boost.Python
Java and C# wrappers generated with SWIG
2D and 3D molecular operations
Descriptor generation for machine learning
Molecular database cartridge for PostgreSQL
Cheminformatics nodes for KNIME (distributed from the KNIME community site: https://www.knime.com/rdkit)
"""

toolchain = {'name': 'foss', 'version': '2017a'}

source_urls = ['https://github.com/rdkit/rdkit/archive/']
sources = ['Release_2018_09_1.tar.gz']

dependencies = [
    ('CMake', '3.11.4', '', ('GCC', '6.3.0-2.27')),
    ('Py', '2.7', '', True),
    ('Boost', '1.66.0', '-Py-2.7'),
    ('SQLite', '3.25.2', '', ('GCC', '6.3.0-2.27')),
    ('numpy', '1.15.4', '-Py-2.7', True),
]

separate_build_dir = True

sanity_check_paths = {
    'files': [],
    'dirs': ['rdkit'],
}

moduleclass = 'chem'
