From 82e948f8e3624da1fbecdd48a812e99ad2970a1d Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang <45482070+hwpang@users.noreply.github.com> Date: Sat, 15 Jun 2024 13:40:48 -0400 Subject: [PATCH 1/3] Case sensitive when cd --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 9c9a857..f609a34 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ We recommend using [conda](https://docs.conda.io/en/latest/) to install QupKake. Clone the repository: ```bash git clone https://github.com/Shualdon/QupKake.git -cd qupkake +cd QupKake ``` Create a conda environment from the environment.yml file: @@ -56,7 +56,7 @@ conda activate qupkake Clone the repository and install using pip: ```bash git clone https://github.com/Shualdon/QupKake.git -cd qupkake +cd QupKake pip install . ``` This will install the package and all the rest of the dependencies. From 3a9dc89166bb2dda78b0774cfbb2ec6cc557db62 Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang <45482070+hwpang@users.noreply.github.com> Date: Sat, 15 Jun 2024 13:44:07 -0400 Subject: [PATCH 2/3] The environment file extension in the repo is .yaml, not .yml --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index f609a34..6bf98e4 100644 --- a/README.md +++ b/README.md @@ -33,9 +33,9 @@ git clone https://github.com/Shualdon/QupKake.git cd QupKake ``` -Create a conda environment from the environment.yml file: +Create a conda environment from the environment.yaml file: ```bash -conda env create -f environment.yml +conda env create -f environment.yaml conda activate qupkake ``` This will create a conda environment with all the dependencies installed. From cf7f6b922730c2c187815f36f9d2bb26720dd083 Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang <45482070+hwpang@users.noreply.github.com> Date: Sat, 15 Jun 2024 14:30:00 -0400 Subject: [PATCH 3/3] Update README.md --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 6bf98e4..9db06fa 100644 --- a/README.md +++ b/README.md @@ -108,9 +108,9 @@ $ qupkake file Specific flags for this input type are: ```bash --s, --smiles_col: column name for SMILES strings. Default: smiles +-s, --smiles-col: column name for SMILES strings. Default: smiles --n, --name_col: column name for molecule names. Default: name +-n, --name-col: column name for molecule names. Default: name -o, --output: output file name (SDF with pKa predictions). Default: qupkake_output.sdf ```