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Updating dep versions for bh2 install #522

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Merged
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Jul 31, 2024
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Updating dep versions for bh2 install #522

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6 changes: 3 additions & 3 deletions env.yml
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Expand Up @@ -12,7 +12,7 @@ dependencies:
- platformdirs

# scientific
- numpy
- numpy == 1.26.4
- scipy >=1.4
- pandas >=1.0
- scikit-learn
Expand All @@ -28,7 +28,7 @@ dependencies:
- gcsfs >=2021.6

# ML packages
- cuda-version == 11.2 # works also with CPU-only system.
- cuda-version # works also with CPU-only system.
- pytorch >=1.12
- lightning >=2.0
- torchmetrics >=0.7.0,<0.11
Expand All @@ -41,7 +41,7 @@ dependencies:
- pytorch_scatter >=2.0

# chemistry
- rdkit
- rdkit == 2024.03.4
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@DomInvivo DomInvivo Jul 31, 2024

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Why?? And why not <= 2024.03.3?

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@Andrewq11 Andrewq11 Jul 31, 2024

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The latest version of rdkit was not being installed with the required files that are imported by graphium_cpp. So, I pinned it to a very recent version. We could do <= 2024.03.4, but can we confirm that all earlier versions of rdkit contain the required files needed by graphium_cpp?

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@Andrewq11 Andrewq11 Jul 31, 2024

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Let me also clean my conda cache and confirm that it wasn't just a local cache issue with the latest version of rdkit

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@Andrewq11 Andrewq11 Jul 31, 2024

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Confirmed that the latest version of rdkit on conda does not include the required files for graphium_cpp

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@DomInvivo DomInvivo Jul 31, 2024

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Yeah this was something that @ndickson-nvidia mentioned as well.

I will merge the PR

- datamol >=0.10
- boost # needed by rdkit

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