diff --git a/.gitignore b/.gitignore index 742cf52..248ce98 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,6 @@ # Data example/ -temp/*.png +temp/ *.mgf *.msp *.npy diff --git a/ReadMe.md b/ReadMe.md new file mode 100644 index 0000000..2c40871 --- /dev/null +++ b/ReadMe.md @@ -0,0 +1,53 @@ +# DeepMASS2 + +DeepMASS2 is a cross-platform GUI software tool, which enables deep-learning based metabolite annotation + via semantic similarity analysis of mass spectral language (DeepMASS). This approach enables the prediction + of structurally related metabolites for the unknown compounds. By considering the chemical space, these + structurally related metabolites provide valuable information about the potential location of the unknown + metabolites and assist in ranking candidates obtained from molecular structure databases. + + +## Installation +Please follow the following installation steps: + +1. Install [Anaconda](https://www.anaconda.com/) or [Miniconda](https://docs.conda.io/en/latest/miniconda.html) +2. Create a new conda environment and activate: + + conda create -n deepmass python=3.8.13 + conda activate deepmass + +3. Clone the repository and enter: + + git clone https://github.com/hcji/DeepMASS2_GUI.git + cd DeepMASS2_GUI + +4. Install dependency: + + pip install -r requirements.txt + +5. Run DeepMASS + + python DeepMASS2.py + + +## Release + +In preparation + +## Documentation + +In preparation + +## Citation + +In preparation + + +## Contact + +Ji Hongchao +E-mail: ji.hongchao@foxmail.com +
ORCID iD iconhttps://orcid.org/0000-0002-7364-0741
+ +WeChat public account: Chemocoder + diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..97db2e4 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,22 @@ +adjustText==0.7.3 +gensim==4.2.0 +matchms==0.17.0 +matplotlib==3.5.3 +molmass==2021.6.18 +ms2deepscore==0.2.3 +networkx==2.8.6 +numba==0.56.2 +numpy==1.23.3 +pandas==1.4.4 +pyinstaller==5.5 +rdkit-pypi +scikit-learn==1.1.3 +scikit-opt==0.6.6 +scipy==1.9.3 +seaborn==0.12.1 +spec2vec==0.6.0 +tqdm==4.64.1 +PyQt5==5.15.7 +hnswlib==0.6.2 +JPype1==1.4.1 +beautifulsoup4==4.11.1 \ No newline at end of file