coordgen

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  "desc": "Schrodinger-developed 2D Coordinate Generation",
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  "full_name": "coordgen",
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  "github_readme_excerpt": "# CoordgenLibs\n\n[![Azure_Build_Status](https://dev.azure.com/patlorton/coordgenlibs/_apis/build/status/schrodinger.coordgenlibs?branchName=master)](https://dev.azure.com/patlorton/coordgenlibs/_build/latest?definitionId=2\u0026branchName=master)\n\nThis is **Schr\u00f6dinger, Inc\u0027s** 2D coordinate generation. It was formerly\nproprietary code, but is now released under the [BSD\nlicense](https://github.com/schrodinger/coordgenlibs/blob/master/LICENSE). The\nemphasis of these algorithms are on quality of 2D coordinates rather than speed\nof generation. The algorithm distinguishes itself from many others by doing\nwell with both macrocycles and metal complexes. It also does extremely well on\ntypical drug-like small molecules, and has been validated on millions of\ncompounds.\n\nSchrodinger intends to continue to contribute to this code as it still uses it\ninside its products, but will also be happy if others contribute pull-requests\nwhen there are improvements they would like to make. We\u0027ll also be happy to\nhear bug reports or feature requests from use of this code, though make no\nguarantee on our ability to process these.\n\n## Documentation\n\nExamples and documentation will be added/improved over time\n\n## Templates\n\nCoordgen uses templates for some macrocycle systems. The source for the\ntemplates is `templates.mae`. If you\u0027re an end user of coordgen, you can add\nlocal templates in a file called `user_templates.mae` in a directory specified\nby `CoordgenTemplates::setTemplateDir()`. If you want to update the templates,\nadd new templates to `templates.mae` and run `mol_generator.py` to generate the\nsource files.\n\n## Usage example\n\nCode for a sample executable is provided in the `example_dir` directory.\nBuilding the example executable is enabled by default, but can be disabled by\nmeans of the `COORDGEN_BUILD_EXAMPLE` option.\n\n## Automated Testing\n\nAutomated testing is still primarily taking place inside Schrodinger\u0027s internal\nbuild system, although tests are incrementally being added to the `",
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