From d091847d4b3d0d79ea0fbd9b331b5d89b5bf0fa4 Mon Sep 17 00:00:00 2001 From: shiyu22 Date: Mon, 16 May 2022 19:09:45 +0800 Subject: [PATCH] Add rdkit-pypi package Signed-off-by: shiyu22 --- README.md | 7 ------- requirements.txt | 1 + 2 files changed, 1 insertion(+), 7 deletions(-) diff --git a/README.md b/README.md index d72fd24..93e84c8 100644 --- a/README.md +++ b/README.md @@ -18,13 +18,6 @@ This operator uses [RDKit](https://www.rdkit.org/docs/index.html) to generate th ## Code Example -> Before running the following code, you need to install rdkit, refer to https://www.rdkit.org/docs/Install.html. -> -> ``` -> # install rdkit with conda -> $ conda install -c conda-forge rdkit -> ``` - An example that use the Morgan algorithm to generate a fingerprint of the molecular formula 'Cc1ccc(cc1)S(=O)(=O)N'. *Write the pipeline in simplified style:* diff --git a/requirements.txt b/requirements.txt index e69de29..090c081 100644 --- a/requirements.txt +++ b/requirements.txt @@ -0,0 +1 @@ +rdkit-pypi