diff --git a/README.md b/README.md index 9c9a857..9db06fa 100644 --- a/README.md +++ b/README.md @@ -30,12 +30,12 @@ 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: +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. @@ -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. @@ -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 ```