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@rayhanmp rayhanmp commented Nov 26, 2025

Description

This PR fixes the Docker build failure caused by dimorphite_dl==1.3.2 being unavailable on PyPI.

To address this, the Dockerfile has been refactored to use Micromamba instead of a standard Python virtual environment.

Key Changes

  • Dependency Management: Switched from venv to micromamba.
  • Package Source: dimorphite_dl==1.3.2, rdkit, and openmm are now installed via conda-forge, where version 1.3.2 is still available.
  • Path Updates: Updated the edit_moleculekit.py script path and LD_LIBRARY_PATH to point to the new Conda environment locations.

Reasoning

The build was failing with: ERROR: Could not find a version that satisfies the requirement dimorphite_dl==1.3.2. Since the PyPI release for this specific version appears to have been removed or deprecated, switching to Conda-forge allows us to keep the version pinned as required by the workflow without introducing breaking changes. Upgrading dimorphite_dl would create additional problems because the newer versions include API changes that require code modifications.

Verification

  • Docker build completes successfully locally.
  • Program completes a partial charge calculation for 1alf

Closes

This PR closes issue #6

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