From 5147cb809d3362eaf6ca05abb4061f3c4d7e5819 Mon Sep 17 00:00:00 2001 From: sveccham <148906712+sveccham@users.noreply.github.com> Date: Fri, 15 Nov 2024 11:55:12 -0800 Subject: [PATCH] add rdkit dependency to bionemo-geometric (#432) --- Added RDkit as dependency to bionemo-geometric If it is a code change, Be sure to answer:_ - Added RDkit dependency to bionemo-geometric - Enables all small molecules functions with RDkit - Use as `import rdkit` --- --- sub-packages/bionemo-geometric/pyproject.toml | 1 + sub-packages/bionemo-geometric/requirements.txt | 1 + 2 files changed, 2 insertions(+) diff --git a/sub-packages/bionemo-geometric/pyproject.toml b/sub-packages/bionemo-geometric/pyproject.toml index c0bd867e7f..cf7a4cab19 100644 --- a/sub-packages/bionemo-geometric/pyproject.toml +++ b/sub-packages/bionemo-geometric/pyproject.toml @@ -19,6 +19,7 @@ dependencies = [ 'torch-geometric==2.5.0', 'torch-scatter==2.1.2', 'torch_sparse==0.6.18', + 'rdkit==2023.9.6', ] [tool.setuptools.packages.find] diff --git a/sub-packages/bionemo-geometric/requirements.txt b/sub-packages/bionemo-geometric/requirements.txt index f5fd4f5ace..5dbbebd365 100644 --- a/sub-packages/bionemo-geometric/requirements.txt +++ b/sub-packages/bionemo-geometric/requirements.txt @@ -4,3 +4,4 @@ torch-cluster==1.6.3 torch-geometric==2.5.0 torch-scatter==2.1.2 torch_sparse==0.6.18 +rdkit==2023.9.6