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开源软件名称:mcs07/homebrew-cheminformatics开源软件地址:https://github.com/mcs07/homebrew-cheminformatics开源编程语言:Ruby 100.0%开源软件介绍:homebrew-cheminformaticsCheminformatics formulae for the Homebrew package manager. InstructionsHomebrew must be installed:
Add this cheminformatics tap:
Install what you want:
Look in the Formula directory for a full list of what is available. OptionsUse
Most options are to enable optional features that have extra dependencies or to include additional language bindings for Python and Java. For many formulae, there is also a Open BabelThere is already an Open Babel formula in the main homebrew repository. To use the formula in this tap, you will need to specify the full path:
The formulae are very similar. The main difference is that the formula in this tap installs Open Babel in a way that won't clash with other tools that also depend on the InChI library. RDKit and Python 3RDKit can be built to work with either Python 2 or Python 3, but not both simultaneously. The default is Python 2. For Python 3 support, use the RDKit can have trouble finding the correct boost-python3 libraries. If you get errors installing RDKit, consider installing boost-python without support for python 2:
RDKit and virtualenvsRDKit does not play nice with virtual environments. Running
Every time you update RDKit or python, you will probably have to repeat this process. Not great, but it works. Feedback and requestsPlease add any requests for a new formula or bug reports to the Github issue tracker. Alternatively, email me at [email protected]. |
2023-10-27
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