uw-ipd / RoseTTAFold2NA

RoseTTAFold2 protein/nucleic acid complex prediction
MIT License
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A solution for the package dependency issues 📦 #109

Closed SuhasSrinivasan closed 2 months ago

SuhasSrinivasan commented 2 months ago

As of 2024-04-25, the main branch has issues with unmet package dependencies, some examples below:

NVTX functions not installed

Cannot load Graphbolt C++ library

Missing packages such as torchdata, pandas and pydantic

These issues have been documented at least in #105, #104, #99, #94, #93, #37, #36 and #33.

The create_env.sh script takes care of dependencies in RF2na-linux.yml and SE3Transformer/requirements.txt i.e., a unified solution.


Developed and tested on
OS: Ubuntu 22.04.4 LTS
Nvidia Driver: 550.54.15
CUDA: 12.4
conda: 24.3.0


README has been updated to reflect the simplified package installation.

Documented are the conda YAML and conda table of packages.

Hope this is helpful.