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BCLCommons / bcl

The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The cheminformatics toolkit contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery.
MIT License
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Can't compile BCL on macOS #7

Open kimdn opened 2 years ago

kimdn commented 2 years ago

Describe the bug Although cmake is available, Screen Shot 2022-10-03 at 12 30 34 PM

'Build All' mentions that cmake is not found.

To Reproduce

I did

Select Project -> Build Configurations -> Set Active -> apple64_release
Build the project (Project -> Build All, or Ctrl + B)

Unfortunately, I couldn't do

Edit compiler names in cmake/toolchain/x86_64-apple-darwin10.cmake for your configuration
usually this just means removing the ${TARGET_PLATFORM}- prefix for all executables in that file, and changing gcc to clang, g++ to clang++

since I don't know how to find 'cmake/toolchain/x86_64-apple-darwin10.cmake'

Log file Screen Shot 2022-10-03 at 12 29 27 PM

Desktop (please complete the following information):

Additional context Can you just share precompiled bcl.exe (that works either on Redhet linux or macOS) that doesn't require a license file?

Hm... it appears that you once considered sharing the binary and currently are reconsidering...?

brownbp1 commented 2 years ago

Thanks for the detailed log.

Additional context Can you just share precompiled bcl.exe (that works either on Redhet linux or macOS) that doesn't require a license file?

Hm... it appears that you once considered sharing the binary and currently are reconsidering...?

No, not reconsidering, it's more related to my wife and me having a baby, me finishing my PhD and starting a new job, and being in-between maintenance developer support for the BCL. Please be respectful on the forum.

For Mac releases > 10.14, the pre-compiled binaries may still require modification, but back in January 2022 when we hosted the workshop that experience differed for various users. I will do my best to perform an accounting of the process and post the updates to GitHub sometime this month. Currently, Apple and Windows builds are completed through cross-compilers. We are working on moving compilation to be native to each OS, beginning with Windows (because currently we only have mingw32 cross-compilers setup, which are a major limitation for Windows users).

I apologize for the inconvenience. Based on your provided image, I am guessing your primary interest is in the application for NCAA parameter generation in Rosetta. This app is for convenience when making mono-substituted alpha-branched NCAAs. Perhaps it is all you need, but for a more detailed walkthrough on generating NCAAs, I uploaded something just now that may be beneficial to you: https://github.com/brownbp1/ncaa_tutorial.