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42 lines
1.1 KiB
Plaintext
42 lines
1.1 KiB
Plaintext
# IT4Innovations 2018
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easyblock = 'CMakeMake'
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name = 'RDKit'
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version = '2018.09.1'
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versionsuffix = '-Py-2.7'
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homepage = "https://www.rdkit.org"
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description = """Open source toolkit for cheminformatics
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Business-friendly BSD license
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Core data structures and algorithms in C++
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Python (2.x and 3.x) wrappers generated using Boost.Python
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Java and C# wrappers generated with SWIG
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2D and 3D molecular operations
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Descriptor generation for machine learning
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Molecular database cartridge for PostgreSQL
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Cheminformatics nodes for KNIME (distributed from the KNIME community site: https://www.knime.com/rdkit)
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"""
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toolchain = {'name': 'foss', 'version': '2017a'}
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source_urls = ['https://github.com/rdkit/rdkit/archive/']
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sources = ['Release_2018_09_1.tar.gz']
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dependencies = [
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('CMake', '3.11.4', '', ('GCC', '6.3.0-2.27')),
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('Py', '2.7', '', True),
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('Boost', '1.66.0', '-Py-2.7'),
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('SQLite', '3.25.2', '', ('GCC', '6.3.0-2.27')),
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('numpy', '1.15.4', '-Py-2.7', True),
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]
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separate_build_dir = True
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sanity_check_paths = {
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'files': [],
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'dirs': ['rdkit'],
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}
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moduleclass = 'chem'
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